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.gitattributes

@@ -58,3 +58,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
 pli_structure.json filter=lfs diff=lfs merge=lfs -text
+AFP/processed_data.json filter=lfs diff=lfs merge=lfs -text
+PLI_DAVIS/pli_structure.json filter=lfs diff=lfs merge=lfs -text
+PROTACs/protac_poi_e3ligase_structure.json filter=lfs diff=lfs merge=lfs -text

AFP/nrPDB-GO_test.csv

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+CSNK2A1	CSNK2A1
+CSNK2A1	CSNK2A2
+DAPK1	DAPK1
+DAPK1	DAPK2
+DAPK1	DAPK3
+DCAMKL1	DCAMKL1
+DDR1	DDR1
+DDR1	DDR2
+DLK	DLK
+DMPK	DMPK
+DRAK2	DRAK2
+DYRK1A	DYRK1A
+DYRK2	DYRK2
+EGFR(T790M)	EGFR(T790M)
+EPHA5	EPHA5
+EPHA5	EPHA2
+EPHA5	EPHA3
+EPHA5	EPHA8
+EPHA7	EPHA7
+EPHA7	EPHB2
+EPHB3	EPHB3
+EPHB3	EPHB1
+ERBB2	ERBB2
+ERBB3	ERBB3
+ERBB4	ERBB4
+ERK1	ERK1
+ERK1	ERK2
+ERK3	ERK3
+ERK5	ERK5
+ERN1	ERN1
+FAK	FAK
+FES	FES
+FGFR1	FGFR1
+FGFR1	FGFR3(G697C)
+FGFR1	FGFR2
+FGFR1	FGFR4
+FLT1	FLT1
+FLT3(R834Q)	FLT3(R834Q)
+FYN	FYN
+GAK	GAK
+GCN2(KinDom2S808G)	GCN2(KinDom2S808G)
+TGFBR1	TGFBR1
+TGFBR2	TGFBR2
+TIE2	TIE2
+TLK2	TLK2
+TNIK	TNIK
+TNK2	TNK2
+TNNI3K	TNNI3K
+TRKB	TRKB
+TRKC	TRKC
+TTK	TTK
+TYK2(JH2domain-pseudokinase)	TYK2(JH2domain-pseudokinase)
+ULK1	ULK1
+ULK2	ULK2
+ULK3	ULK3
+VEGFR2	VEGFR2
+VRK2	VRK2
+WEE1	WEE1
+WEE2	WEE2
+YANK1	YANK1
+ZAK	ZAK
+p38-gamma	p38-gamma
+p38-gamma	p38-alpha
+p38-gamma	p38-beta
+p38-gamma	p38-delta

PLI_DAVIS/data/DAVIS/davis_protein2pdb.yaml

@@ -0,0 +1,226 @@
+AAK1: 4WSQ.B
+ABL1p: 3QRJ.B
+ABL2: 2XYN.C
+ACVR1: 6SRH.B
+ACVR2A: 3SOC.A
+ACVR2B: 2QLU.A
+ACVRL1: 3MY0.O
+AKT1: 4GV1.A
+AKT2: 1O6L.A
+ALK: 3LCS.A
+AMPK-alpha1: 6C9H.A
+AMPK-alpha2: 4ZHX.A
+ASK1: 5VIL.D
+AURKA: 5ORL.A
+AURKB: 4AF3.A
+AURKC: 6GR8.A
+AXL: 5U6B.D
+BIKE: 5I3R.B
+BMPR1B: 3MDY.C
+BMPR2: 3G2F.A
+BMX: 3SXS.A
+BRAF(V600E): 5HID.B
+BRK: 6CZ3.A
+CAMK1: 4FGB.A
+CAMK1D: 6T6F.A
+CAMK1G: 2JAM.B
+CAMK2A: 6X5G.A
+CAMK2B: 3BHH.B
+CAMK2D: 2WEL.A
+CAMK2G: 2V7O.A
+CAMK4: 2W4O.A
+CAMKK1: 6CD6.A
+CAMKK2: 6CMJ.B
+CASK: 3C0I.A
+CDC2L5: 5EFQ.C
+CDK2: 2CCH.C
+CDK4-cyclinD3: 2W99.B
+CDK5: 3O0G.A
+CDK7: 1UA2.D
+CDK8: 6Y0A.A
+CDK9: 4OR5.F
+CDKL1: 4AGU.C
+CDKL2: 4BBM.B
+CDKL3: 3ZDU.A
+CDKL5: 4BGQ.A
+CHEK1: 2YEX.A
+CHEK2: 4A9U.A
+CLK1: 6FT8.A
+CLK2: 6FYL.A
+CLK3: 6FYR.A
+CLK4: 6FYV.A
+CSF1R: 2I1M.A
+CSK: 3D7U.C
+CSNK1A1: 6GZD.A
+CSNK1D: 6RCG.A
+CSNK1E: 4HOK.M
+CSNK1G1: 2CMW.A
+CSNK1G2: 2C47.D
+CSNK1G3: 6GRO.A
+CSNK2A1: 3WAR.A
+CSNK2A2: 6TGU.A
+DAPK1: 4PF4.A
+DAPK2: 2A2A.D
+DAPK3: 5A6N.A
+DCAMKL1: 5JZN.A
+DDR1: 6FIO.A
+DDR2: 6FER.F
+DLK: 5CEQ.A
+DMPK: 2VD5.A
+DRAK2: 6ZJF.A
+DYRK1A: 4MQ1.A
+DYRK2: 5LXC.B
+EGFR(T790M): 3W2P.A
+EPHA2: 5NKG.A
+EPHA3: 3FXX.A
+EPHA5: 2R2P.A
+EPHA7: 2REI.A
+EPHA8: 3KUL.B
+EPHB1: 5MJB.B
+EPHB2: 3ZFM.A
+EPHB3: 5L6P.A
+ERBB2: 3PP0.B
+ERBB3: 6OP9.A
+ERBB4: 2R4B.A
+ERK1: 4QTB.B
+ERK2: 4ZZN.A
+ERK3: 6YKY.B
+ERK5: 5BYZ.A
+ERN1: 6URC.B
+FAK: 4GU6.A
+FES: 3CBL.A
+FGFR1: 4RWI.A
+FGFR2: 5UI0.B
+FGFR3(G697C): 4K33.A
+FGFR4: 6JPJ.A
+FLT1: 3HNG.A
+FLT3(R834Q): 6JQR.A
+FYN: 2DQ7.X
+GAK: 4C57.B
+GCN2(KinDom2S808G): 6N3O.A
+GRK4: 4YHJ.B
+GSK3B: 1J1B.B
+HCK: 5H0B.A
+HIPK2: 6P5S.A
+HPK1: 7KAC.B
+IGF1R: 2ZM3.A
+IKK-alpha: 5EBZ.L
+IKK-beta: 4KIK.B
+INSR: 3BU3.A
+IRAK1: 6BFN.B
+IRAK3: 6RUU.A
+IRAK4: 2NRU.D
+ITK: 4RFM.A
+JAK1(JH2domain-pseudokinase): 6SM8.B
+JAK2(JH1domain-catalytic): 4IVA.A
+JAK3(JH1domain-catalytic): 5LWM.A
+JNK1: 6ZR5.B
+JNK2: 3E7O.A
+JNK3: 4W4V.A
+KIT(V559D-V654A): 6MOB.A
+LCK: 1QPC.A
+LIMK1: 5HVK.A
+LIMK2: 4TPT.A
+LKB1: 2WTK.C
+LOK: 4EQU.B
+MAP4K3: 5J5T.A
+MAPKAPK2: 6TCA.A
+MARK1: 2HAK.F
+MARK2: 3IEC.C
+MARK3: 3FE3.B
+MARK4: 5ES1.A
+MEK1: 4ANB.A
+MEK2: 1S9I.A
+MEK4: 3ALO.A
+MEK6: 3ENM.C
+MELK: 4D2W.B
+MERTK: 5U6C.A
+MET(Y1235D): 3DKC.A
+MKK7: 6YZ4.A
+MKNK1: 2HW6.A
+MKNK2: 6CJE.A
+MLK1: 4UY9.B
+MRCKB: 4UAK.A
+MST1: 6YAT.A
+MST1R: 3PLS.A
+MST2: 4LGD.D
+MST3: 3A7I.A
+MST4: 7B36.C
+MYLK4: 2X4F.B
+NDR1: 6BXI.B
+NEK1: 4B9D.B
+NEK2: 2W5A.A
+NEK7: 6S73.A
+OSR1: 3DAK.D
+PAK1: 3FXZ.A
+PAK3: 6FD3.A
+PAK4: 2J0I.A
+PAK6: 4KS7.A
+PAK7: 2F57.B
+PDGFRA: 6A32.A
+PDPK1: 5LVO.A
+PHKG2: 2Y7J.C
+PIM1: 3A99.A
+PIM2: 2IWI.A
+PKAC-alpha: 4WB8.A
+PKMYT1: 5VCZ.A
+PKN1: 4OTH.A
+PKN2: 4CRS.A
+PLK1: 2RKU.A
+PLK2: 4I5P.A
+PLK3: 4B6L.A
+PLK4: 3COK.B
+PRKCH: 3TXO.A
+PRKCI: 3A8X.A
+PRKCQ: 1XJD.A
+PRKG1: 6BG2.D
+PRKR: 6D3K.A
+PRP4: 6PK6.A
+PYK2: 4H1J.A
+RAF1: 3OMV.B
+RET(V804M): 6FEK.A
+RIPK1: 4ITI.A
+RIPK2: 5NG0.B
+ROCK1: 3V8S.D
+ROCK2: 6P5M.B
+ROS1: 4UXL.A
+RPS6KA5(KinDom.2-C-terminal): 3KN6.B
+RSK2(KinDom.1-N-terminal): 4JG8.A
+RSK3(KinDom.2-C-terminal): 3RNY.A
+S6K1: 4L3L.A
+SLK: 2J51.A
+SNRK: 5YKS.B
+SRC: 1Y57.A
+SRPK1: 1WAK.A
+SRPK2: 5MYV.A
+STK16: 2BUJ.A
+SYK: 4YJT.A
+TAK1: 2EVA.A
+TAOK3: 6BDN.A
+TBK1: 6RSU.A
+TGFBR1: 5E8X.A
+TGFBR2: 5QIN.A
+TIE2: 2OO8.X
+TLK2: 5O0Y.A
+TNIK: 6RA7.A
+TNK2: 4EWH.A
+TNNI3K: 6B5J.C
+TRKB: 4ASZ.A
+TRKC: 6KZD.A
+TTK: 5AP1.A
+TYK2(JH2domain-pseudokinase): 6DBK.A
+ULK1: 4WNO.A
+ULK2: 6QAV.C
+ULK3: 6FDY.U
+VEGFR2: 6GQQ.A
+VRK2: 6NCG.A
+WEE1: 5V5Y.A
+WEE2: 5VDK.A
+YANK1: 4FR4.F
+YSK1: 2XIK.A
+ZAK: 6JUU.A
+ZAP70: 1U59.A
+p38-alpha: 3S3I.A
+p38-beta: 3GC8.B
+p38-delta: 4YNO.A
+p38-gamma: 1CM8.B

PLI_DAVIS/data/KIBA/kiba_cluster_id50_cluster.tsv

@@ -0,0 +1,160 @@
+P80192	P80192
+Q00534	Q00534
+Q00534	P11802
+Q02763	Q02763
+Q04759	Q04759
+Q04771	Q04771
+Q04912	Q04912
+Q05397	Q05397
+Q07912	Q07912
+Q08881	Q08881
+Q12866	Q12866
+Q13131	Q13131
+Q13131	P54646
+Q13153	Q13153
+Q13188	Q13188
+Q13554	Q13554
+Q13554	Q13555
+Q13554	Q13557
+Q13554	Q9UQM7
+Q13627	Q13627
+Q13882	Q13882
+Q13976	Q13976
+Q14289	Q14289
+Q14680	Q14680
+Q15303	Q15303
+Q15303	P00533
+Q16288	Q16288
+Q16288	P04629
+Q16288	Q16620
+Q16513	Q16513
+Q16513	Q16512
+Q16566	Q16566
+Q16644	Q16644
+Q7KZI7	Q7KZI7
+Q7KZI7	P27448
+Q8IU85	Q8IU85
+Q8IU85	Q14012
+Q96KB5	Q96KB5
+Q96L34	Q96L34
+Q96RG2	Q96RG2
+Q96RR4	Q96RR4
+Q96SB4	Q96SB4
+Q99683	Q99683
+Q9BUB5	Q9BUB5
+Q9H2G2	Q9H2G2
+Q9H2X6	Q9H2X6
+Q9H4B4	Q9H4B4
+Q9HBH9	Q9HBH9
+Q9NWZ3	Q9NWZ3
+Q9NYL2	Q9NYL2
+Q9P1W9	Q9P1W9
+Q9P289	Q9P289
+Q9UHD2	Q9UHD2
+Q9UM73	Q9UM73
+Q9Y6M4	Q9Y6M4
+Q9Y6M4	P78368
+Q9Y6M4	Q9HCP0
+O00141	O00141
+O00311	O00311
+O00444	O00444
+O14757	O14757
+O14920	O14920
+O14965	O14965
+O14965	Q96GD4
+O15075	O15075
+O15111	O15111
+O15530	O15530
+O43293	O43293
+O43781	O43781
+O60674	O60674
+O60674	P52333
+O75116	O75116
+O75116	Q13464
+O75582	O75582
+O95819	O95819
+O96013	O96013
+O96017	O96017
+P04626	P04626
+P06213	P06213
+P06213	P08069
+P06241	P06241
+P07332	P07332
+P07333	P07333
+P07949	P07949
+P08581	P08581
+P08631	P08631
+P08631	P06239
+P08631	P07948
+P08922	P08922
+P10721	P10721
+P11309	P11309
+P11362	P11362
+P11362	P21802
+P11362	P22455
+P11362	P22607
+P12931	P12931
+P15056	P15056
+P15056	P04049
+P15735	P15735
+P16234	P16234
+P17252	P17252
+P17252	P05771
+P17612	P17612
+P17948	P17948
+P23443	P23443
+P23458	P23458
+P24723	P24723
+P24941	P24941
+P24941	P06493
+P24941	Q00535
+P27361	P27361
+P27361	P28482
+P29317	P29317
+P29323	P29323
+P29323	P54760
+P29597	P29597
+P30291	P30291
+P30530	P30530
+P31751	P31751
+P31751	P31749
+P34947	P34947
+P35968	P35968
+P36507	P36507
+P36507	Q02750
+P36888	P36888
+P41240	P41240
+P41279	P41279
+P41743	P41743
+P42684	P42684
+P42684	P00519
+P43405	P43405
+P43405	P43403
+P49137	P49137
+P49336	P49336
+P49674	P49674
+P49674	P48729
+P49674	P48730
+P49760	P49760
+P49760	P49759
+P49760	Q9HAZ1
+P49841	P49841
+P50613	P50613
+P50750	P50750
+P51617	P51617
+P51812	P51812
+P51813	P51813
+P51813	Q06187
+P51955	P51955
+P52564	P52564
+P53350	P53350
+P53667	P53667
+P53778	P53778
+P53778	Q15759
+P53778	Q16539
+P53778	O15264
+P53779	P53779
+P53779	P45983
+P53779	P45984
+P68400	P68400
+P68400	P19784

PLI_DAVIS/data/KIBA/kiba_uniprot2pdb.yaml

@@ -0,0 +1,160 @@
+O00141: 2R5T.A
+O00311: 4F9C.A
+O00444: 3COK.B
+O14757: 2YEX.A
+O14920: 4KIK.B
+O14965: 5ORL.A
+O15075: 5JZN.A
+O15111: 5EBZ.L
+O15264: 4YNO.A
+O15530: 5LVO.A
+O43293: 5A6N.A
+O43781: 5Y86.A
+O60674: 4IVA.A
+O75116: 6P5M.B
+O75582: 3KN6.B
+O95819: 4U43.B
+O96013: 2J0I.A
+O96017: 4A9U.A
+P00519: 3QRJ.B
+P00533: 3W2P.A
+P04049: 3OMV.B
+P04626: 3PP0.B
+P04629: 4F0I.B
+P05771: 2I0E.B
+P06213: 3BU3.A
+P06239: 1QPC.A
+P06241: 2DQ7.X
+P06493: 6GU7.C
+P07332: 3CBL.A
+P07333: 2I1M.A
+P07948: 5XY1.A
+P07949: 6FEK.A
+P08069: 2ZM3.A
+P08581: 3DKC.A
+P08631: 5H0B.A
+P08922: 4UXL.A
+P10721: 6MOB.A
+P11309: 3A99.A
+P11362: 4RWI.A
+P11802: 2W99.B
+P12931: 1Y57.A
+P15056: 5HID.B
+P15735: 2Y7J.C
+P16234: 6A32.A
+P17252: 4RA4.A
+P17612: 4WB8.A
+P17948: 3HNG.A
+P19784: 6TGU.A
+P21802: 5UI0.B
+P22455: 6JPJ.A
+P22607: 4K33.A
+P23443: 4L3L.A
+P23458: 6SM8.B
+P24723: 3TXO.A
+P24941: 2CCH.C
+P27361: 4QTB.B
+P27448: 3FE3.B
+P28482: 4ZZN.A
+P29317: 5NKG.A
+P29323: 3ZFM.A
+P29597: 6DBK.A
+P30291: 5V5Y.A
+P30530: 5U6B.D
+P31749: 4GV1.A
+P31751: 1O6L.A
+P34947: 4TND.A
+P35968: 6GQQ.A
+P36507: 1S9I.A
+P36888: 6JQR.A
+P41240: 3D7U.C
+P41279: 5IU2.B
+P41743: 3A8X.A
+P42684: 2XYN.C
+P43403: 1U59.A
+P43405: 4YJT.A
+P45983: 6ZR5.B
+P45984: 3E7O.A
+P48729: 6GZD.A
+P48730: 6RCG.A
+P49137: 6TCA.A
+P49336: 6Y0A.A
+P49674: 4HOK.M
+P49759: 6FT8.A
+P49760: 6FYL.A
+P49841: 1J1B.B
+P50613: 1UA2.D
+P50750: 4OR5.F
+P51617: 6BFN.B
+P51812: 4JG8.A
+P51813: 3SXS.A
+P51955: 2W5A.A
+P52333: 5LWM.A
+P52564: 3ENM.C
+P53350: 2RKU.A
+P53667: 5HVK.A
+P53778: 1CM8.B
+P53779: 4W4V.A
+P54646: 4ZHX.A
+P54760: 2VX1.A
+P68400: 3WAR.A
+P78368: 2C47.D
+P80192: 4UY9.B
+Q00534: 1BLX.A
+Q00535: 3O0G.A
+Q02750: 4ANB.A
+Q02763: 2OO8.X
+Q04759: 1XJD.A
+Q04771: 6SRH.B
+Q04912: 3PLS.A
+Q05397: 4GU6.A
+Q06187: 6DI1.A
+Q07912: 4EWH.A
+Q08881: 4RFM.A
+Q12866: 5U6C.A
+Q13131: 6C9H.A
+Q13153: 3FXZ.A
+Q13188: 4LGD.D
+Q13464: 3V8S.D
+Q13554: 3BHH.B
+Q13555: 2V7O.A
+Q13557: 2WEL.A
+Q13627: 4MQ1.A
+Q13882: 6CZ3.A
+Q13976: 6BG2.D
+Q14012: 4FGB.A
+Q14289: 4H1J.A
+Q14680: 4D2W.B
+Q15303: 2R4B.A
+Q15759: 3GC8.B
+Q16288: 6KZD.A
+Q16512: 4OTH.A
+Q16513: 4CRS.A
+Q16539: 3S3I.A
+Q16566: 2W4O.A
+Q16620: 4ASZ.A
+Q16644: 3R1N.A
+Q7KZI7: 3IEC.C
+Q8IU85: 6T6F.A
+Q96GD4: 4AF3.A
+Q96KB5: 5J0A.B
+Q96L34: 5ES1.A
+Q96RG2: 3DLS.A
+Q96RR4: 6CMJ.B
+Q96SB4: 1WAK.A
+Q99683: 5VIL.D
+Q9BUB5: 2HW6.A
+Q9H2G2: 2J51.A
+Q9H2X6: 6P5S.A
+Q9H4B4: 4B6L.A
+Q9HAZ1: 6FYV.A
+Q9HBH9: 6CJE.A
+Q9HCP0: 2CMW.A
+Q9NWZ3: 2NRU.D
+Q9NYL2: 6JUU.A
+Q9P1W9: 2IWI.A
+Q9P289: 7B36.C
+Q9UHD2: 6RSU.A
+Q9UM73: 3LCS.A
+Q9UQM7: 6X5G.A
+Q9Y6M4: 6GRO.A

PLI_DAVIS/data/structure/davis_mol3d_sdf/10074640.sdf

@@ -0,0 +1,589 @@
+10074640
+  -OEChem-10052115113D
+
+ 66 70  0     0  0  0  0  0  0999 V2000
+   -6.4139    0.2331    1.8564 S   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6681    0.0712    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3269    0.6060   -0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
+    8.5757   -0.1589    1.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3516   -2.0970   -0.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.9523   -1.7637    0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.3405    0.4523    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.8470    3.8942   -1.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3360   -0.6652    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.6961    1.0083   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.2068   -0.5629    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.5663    1.1118    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+10074640
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+392.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10113978.sdf

@@ -0,0 +1,507 @@
+10113978
+  -OEChem-10052115113D
+
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
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+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10127622.sdf

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+10127622
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+009A890600000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+78.6714
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+6.78
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+-13.64
+-2.78
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+1.06
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+-0.49
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+296.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10138260.sdf

@@ -0,0 +1,413 @@
+10138260
+  -OEChem-10052115113D
+
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+M  END
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10184653.sdf

@@ -0,0 +1,363 @@
+10184653
+  -OEChem-10052115113D
+
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+ 33 57  1  0  0  0  0
+ 33 58  1  0  0  0  0
+ 33 59  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+10184653
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+55
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+57
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+1 -0.18
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+9 -0.62
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 10 cation
+1 3 acceptor
+1 4 acceptor
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+3 7 9 23 cation
+3 8 9 21 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+6
+
+> <PUBCHEM_CONFORMER_ID>
+009B67CD00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+118.3863
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+61.069
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10050765 1 18409731725397260590
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+9849439 229 18338796689486291428
+9896288 288 18408602587053135962
+9961470 85 18268707200098131368
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+651.79
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+9.14
+1.35
+16.63
+7.82
+0.79
+16.53
+7.63
+-22.03
+1.12
+1.11
+0.38
+1.78
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1393.544
+
+> <PUBCHEM_SHAPE_VOLUME>
+363.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10427712.sdf

@@ -0,0 +1,294 @@
+10427712
+  -OEChem-10052115113D
+
+ 40 43  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+10427712
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+18
+9
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+11
+15
+5
+19
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+7
+16
+8
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+4
+2
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+38
+1 -0.53
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+7 -0.9
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+9 0.31
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 1 donor
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+4 5 6 8 26 cation
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+6 12 16 18 21 23 25 rings
+6 3 4 9 10 13 14 rings
+6 5 6 13 14 19 26 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/10461815.sdf

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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11234052.sdf

@@ -0,0 +1,334 @@
+11234052
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11314340.sdf

@@ -0,0 +1,629 @@
+11314340
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11338033.sdf

@@ -0,0 +1,319 @@
+11338033
+  -OEChem-10052115113D
+
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
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+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11364421.sdf

@@ -0,0 +1,432 @@
+11364421
+  -OEChem-10052115113D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+11364421
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+13
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00AD684500000002
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+400.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11409972.sdf

@@ -0,0 +1,387 @@
+11409972
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+11409972
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00AE1A3400000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+394.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11427553.sdf

@@ -0,0 +1,292 @@
+11427553
+  -OEChem-10052115113D
+
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+> <PUBCHEM_COMPOUND_CID>
+11427553
+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+21.55
+2.54
+1.05
+5.41
+0.97
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+14.33
+-0.88
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1070.305
+
+> <PUBCHEM_SHAPE_VOLUME>
+265.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11485656.sdf

@@ -0,0 +1,295 @@
+11485656
+  -OEChem-10052115113D
+
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+287.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11617559.sdf

@@ -0,0 +1,440 @@
+11617559
+  -OEChem-10052115113D
+
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
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+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11626560.sdf

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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 4 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00B1684000000004
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+-0.29
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+-0.5
+-0.99
+-1.58
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+326
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11656518.sdf

@@ -0,0 +1,500 @@
+11656518
+  -OEChem-10052115113D
+
+ 53 57  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00B1DD4600000007
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+365
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11667893.sdf

@@ -0,0 +1,367 @@
+11667893
+  -OEChem-10052115113D
+
+ 51 54  0     0  0  0  0  0  0999 V2000
+    0.3715   -1.5474    1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11712649.sdf

@@ -0,0 +1,315 @@
+11712649
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+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 4 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_CONFORMER_ID>
+00B2B88900000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+127.7893
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+60.981
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10794284 68 17346056506344316073
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+6677587 24 16883523755459922135
+9981440 41 16660648406281199019
+999808 66 10303824181036680132
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+655.36
+15.89
+4.05
+2.46
+24.19
+0.18
+-0.05
+-7.94
+13.05
+0.51
+-2.24
+-4.3
+-2.52
+-1.23
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1466.049
+
+> <PUBCHEM_SHAPE_VOLUME>
+344.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/11717001.sdf

@@ -0,0 +1,291 @@
+11717001
+  -OEChem-10052115113D
+
+ 43 46  0     0  0  0  0  0  0999 V2000
+   -6.7023   -0.2007    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.0618   -2.0993   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0386   -1.6440    0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   -5.4992   -0.1906    0.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.5923    4.3493   -0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4412   -0.6839   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -3.1213   -0.4547    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.7591   -0.5883   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.5346   -0.3888    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+11717001
+
+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+10
+15
+11
+6
+16
+18
+12
+9
+13
+8
+2
+7
+4
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+35
+1 -0.34
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
+1 1 anion
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+5 3 4 14 17 18 rings
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00B2C98900000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+66.3861
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+482.83
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+1.55
+12.5
+4.74
+0.29
+-6.97
+1.49
+-8.23
+0.54
+0.6
+0.09
+-0.01
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1070.427
+
+> <PUBCHEM_SHAPE_VOLUME>
+261
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/123631.sdf

@@ -0,0 +1,637 @@
+123631
+  -OEChem-10052115113D
+
+ 55 58  0     0  0  0  0  0  0999 V2000
+   -5.7668    0.3787    2.1969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.5666    3.9138   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
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+    1.8687    3.4141    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.5076    3.1433    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.8208    4.1940   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2337    3.3454    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
+0001E2EF00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/126565.sdf

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+126565
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+17
+1 1 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+0001EE6500000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+148.26
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+640.7
+8.06
+6.21
+1.02
+2.84
+1.59
+0.11
+0.51
+0.48
+-0.82
+1.54
+-0.68
+-1.08
+0.72
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1501.603
+
+> <PUBCHEM_SHAPE_VOLUME>
+321.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/151194.sdf

@@ -0,0 +1,300 @@
+151194
+  -OEChem-10052115113D
+
+ 40 43  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 2 donor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00024E9A00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1091.822
+
+> <PUBCHEM_SHAPE_VOLUME>
+265.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/153999.sdf

@@ -0,0 +1,311 @@
+153999
+  -OEChem-10052115113D
+
+ 63 68  0     1  0  0  0  0  0999 V2000
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+ 34 62  1  0  0  0  0
+ 35 63  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+153999
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+17
+2
+14
+13
+7
+3
+6
+15
+4
+10
+16
+12
+9
+11
+5
+8
+18
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+43
+1 -0.56
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+12 -0.15
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+54 0.15
+55 0.15
+6 -0.81
+62 0.15
+63 0.15
+7 -0.49
+8 0.28
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 1 acceptor
+1 2 acceptor
+1 3 acceptor
+1 4 cation
+1 5 cation
+1 6 cation
+1 7 donor
+5 4 11 12 13 17 rings
+5 5 16 20 21 23 rings
+5 7 14 18 24 26 rings
+6 12 13 25 27 30 31 rings
+6 20 21 28 29 34 35 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+0002598F00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+81.8301
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+61.075
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10032420 55 17762652527906805294
+10674148 151 15320318812401418709
+10930396 42 17980439590790308248
+12422481 6 18272653428749631400
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+5265222 85 18265900160340360756
+57527358 35 15575006112598843111
+6669772 16 17689416201374433285
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+682.75
+7.89
+7.75
+1.83
+2.57
+6.35
+0.17
+-2.14
+1.93
+-4.17
+-4.92
+-0.73
+1.07
+1.67
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1525.635
+
+> <PUBCHEM_SHAPE_VOLUME>
+364.5
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/156414.sdf

@@ -0,0 +1,347 @@
+156414
+  -OEChem-10052115113D
+
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+ 34 59  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+156414
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+20
+52
+50
+8
+16
+38
+40
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+24
+4
+30
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+43
+1 -0.18
+10 -0.62
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+59 0.15
+6 -0.81
+7 -0.55
+8 -0.6
+9 -0.62
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+11.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+13
+1 3 acceptor
+1 34 hydrophobe
+1 4 acceptor
+1 5 acceptor
+1 6 cation
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+1 8 donor
+3 8 10 24 cation
+3 9 10 26 cation
+6 18 19 20 21 22 23 rings
+6 25 28 29 30 31 33 rings
+6 3 6 12 13 15 16 rings
+6 9 10 20 22 24 26 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+6
+
+> <PUBCHEM_CONFORMER_ID>
+000262FE00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+4.16
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+-1.63
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+-28.64
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+-0.67
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+362.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/156422.sdf

@@ -0,0 +1,372 @@
+156422
+  -OEChem-10052115113D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+156422
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+13
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+39
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1639.247
+
+> <PUBCHEM_SHAPE_VOLUME>
+417.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/16007391.sdf

@@ -0,0 +1,415 @@
+16007391
+  -OEChem-10052115113D
+
+ 67 70  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+16007391
+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+15
+1 11 donor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00F440DF00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1497.774
+
+> <PUBCHEM_SHAPE_VOLUME>
+390
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/16038120.sdf

@@ -0,0 +1,457 @@
+16038120
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+M  END
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+464.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/16722836.sdf

@@ -0,0 +1,471 @@
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+9
+
+> <PUBCHEM_CONFORMER_ID>
+00FF2B9400000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+407.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/16725726.sdf

@@ -0,0 +1,392 @@
+16725726
+  -OEChem-10052115113D
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+15
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00FF36DE00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+48.3991
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+77188 2 18266462194885616309
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+585.49
+15.92
+6.69
+0.87
+19.77
+8.76
+0.06
+-18.12
+1.15
+-11.8
+-0.07
+-0.12
+-0.14
+1.79
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1251.818
+
+> <PUBCHEM_SHAPE_VOLUME>
+322.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/176155.sdf

@@ -0,0 +1,294 @@
+176155
+  -OEChem-10052115113D
+
+ 43 46  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+2
+4
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+1 3 acceptor
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+1 6 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+0002B01B00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+70.441
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+531.41
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+1.73
+0.1
+-5.14
+1.24
+-10.99
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+-0.71
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+-0.21
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1165.817
+
+> <PUBCHEM_SHAPE_VOLUME>
+292.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/176167.sdf

@@ -0,0 +1,550 @@
+176167
+  -OEChem-10052115113D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+176167
+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+0002B02700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1724.506
+
+> <PUBCHEM_SHAPE_VOLUME>
+405.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/176870.sdf

@@ -0,0 +1,309 @@
+176870
+  -OEChem-10052115113D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+176870
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 1 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+0002B2E600000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+109.0345
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+56.004
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1186.285
+
+> <PUBCHEM_SHAPE_VOLUME>
+308.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$

PLI_DAVIS/data/structure/davis_mol3d_sdf/17755052.sdf

@@ -0,0 +1,354 @@
+17755052
+  -OEChem-10052115113D
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+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+010EEBAC00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$