53382842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 14 15 15 16 17 17 19 20 20 22 22 23 23 24 24 25 25 26 28 28 28 29 29 29 30 30 30 16 18 28 19 29 18 27 30 13 14 15 13 35 36 21 10 11 12 31 14 18 13 21 16 17 32 19 20 22 23 33 24 25 34 26 37 26 38 27 39 27 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 12 31 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.6594 2.8158 -2.2008 1.2511 -6.5191 -1.055 -1.165 2.1468 1.8297 1.0259 0.94 2.7894 -0.424 -0.307 -2.4573 4.167 2.2867 1.6853 -2.9934 -3.286 1.6074 5.0419 3.1616 -4.3582 -4.6509 4.5393 -5.187 3.577 -1.6126 -7.3081 2.4101 -0.8945 1.2188 -2.8869 -0.7142 -2.1749 6.1144 2.7701 -4.7777 -5.2371 5.2205 2.9809 3.9153 4.4531 -1.1182 -2.3786 -0.8681 -7.0046 -7.3076 -8.3408 0.186 2.7103 -1.8498 3.3272 0.1001 0.1316 -1.9996 -2.8889 0.1466 1.3192 -0.9773 -0.3761 -0.9711 1.2497 0.1146 -0.3231 -0.9074 2.5682 -0.8767 1.1013 -2.0343 -0.8013 -1.3857 -0.8814 1.0965 -1.3327 0.1051 3.8933 -1.582 1.1377 0.5024 2.0748 -0.9584 1.8756 -2.7641 -1.9444 -0.7596 -1.7996 -1.654 1.8905 -1.705 4.7841 3.9005 3.8864 -0.6057 -1.619 -2.3564 2.1253 1.0798 0.9801 -1.0723 -0.6383 1.1043 0.9525 0.6053 -0.555 -1.7792 -2.6178 -0.7875 -0.2868 -1.3432 0.278 -1.2174 -0.1898 -0.2496 0.0657 1.4657 0.0996 0.5722 -0.7841 -2.0481 1.0412 2.4411 0.8597 -0.4966 2.229 0.3253 -0.3742 2.3753 0.0251 -1.6515 0.201 1.6504 -1.4346 -2.2646 -1.7767 0.8757 3.3658 1.4993 -0.9464 2.9885 -0.5935 0.6664 -1.0281 2.3875 3.1561 2.5789 0.3888 -1.0687 0.3528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EBA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.1733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17988349426808366477 10165383 225 17346590873332423650 11578080 2 17532388640962918688 12107698 1 18335695036140773049 12166972 35 17489587878834806057 12236239 1 15647062560202126159 12403259 327 18113901571707245835 12633257 1 18408319995268682467 12788726 201 18336550399978302080 13140716 1 18129090289789079260 133893 2 17759198124792430076 13533116 47 17749105582721965475 13540713 5 18055054713145776468 13583140 156 17896017932272859311 14955137 171 18343303665432021436 15238133 3 18261676965335554468 15475509 35 17458340827778045377 17349148 13 18202277000917646349 17980427 23 17416378030923611244 1979834 28 17988921124597358526 20600515 1 17826507765359675940 21033648 29 17417233339047352241 21756936 100 17467636335825639332 22149856 69 17489324005700321315 22182313 1 17984978194058184492 23558518 356 17188400007448495316 23559900 14 18270414797406344215 25147074 1 18127676343489577452 3004659 81 17458344083701170794 3411729 13 18264490749052037156 350125 39 17822005364334102901 4073 2 17677902412039870633 4340502 62 17458623445770060936 465052 167 18335138674271265370 474 4 15984809471863708603 484985 159 15440692735883409610 5104073 3 18334586780460528497 8509985 295 18260263014914956891 9896288 288 17689131441612034576 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.69 12.1 3.09 2.06 17.19 2.96 0.25 1.37 -3.81 -3.43 0.13 -1.86 -2.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1237.83 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 5 29 34 6 44 55 48 30 33 46 43 24 45 23 49 47 51 50 56 41 52 35 42 25 18 26 31 36 32 17 38 37 57 58 7 13 14 54 53 39 40 8 3 4 20 28 22 21 11 27 19 16 10 15 9 12 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 -0.12 11 -0.07 12 -0.14 13 0.2 14 -0.05 15 0.1 16 0.19 17 -0.15 18 0.71 19 0.08 2 -0.43 20 -0.15 21 0.49 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.3 7 -0.9 8 -0.56 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 12 16 17 22 23 26 rings 6 15 19 20 24 25 27 rings 6 6 9 10 11 13 14 rings 30 1 0 1 0 0 0 0 1 2