11234789 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 17 8 8 8 8 8 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 14 14 17 17 18 19 19 21 21 22 23 23 24 25 25 26 26 27 28 28 28 18 12 15 16 22 28 20 13 34 35 9 12 13 15 18 11 12 19 16 21 16 15 17 23 20 25 20 22 29 24 30 24 26 31 32 27 33 27 36 37 38 39 40 1 2 2 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 -1.5635 0.5822 -1.0628 2.6912 5.5454 -4.3121 0.0153 0.1792 -1.2518 2.5114 3.0622 1.0527 0.711 -3.2419 -1.7937 2.1947 -4.0925 -2.0928 3.3492 -3.5587 4.453 4.7336 -3.7649 5.2852 -5.4662 -5.1332 -5.9829 6.951 2.9377 4.9068 -3.124 6.3505 -6.1498 0.5282 -0.9826 -5.5355 -7.0481 7.4432 7.3109 7.2315 -2.9462 1.5773 1.7152 -3.0717 2.3462 -2.0147 -2.9817 -0.6695 -0.469 0.3474 -0.8631 0.5021 -1.8459 1.1002 0.8487 -2.0067 0.1317 -1.3896 1.4297 -1.1633 -0.9978 1.2937 2.3288 0.0809 0.3871 2.5811 1.6113 2.1379 2.3848 -1.9343 3.1029 -0.0944 -0.3533 -3.8067 -2.9565 3.5344 1.808 3.0776 1.3751 1.9179 1.1074 0.5952 -0.8969 -0.9542 0.6117 1.1228 -0.8054 -0.0897 0.0378 0.1236 -0.2801 0.2371 -0.4819 -0.3121 -0.4266 -0.5988 0.2131 0.542 0.4247 0.6639 -0.3854 0.3194 -0.7371 -0.0855 0.3155 -0.6342 -0.1084 0.482 0.7421 -0.6991 -1.1509 -0.1888 0.7222 -1.093 -0.9621 -0.9643 -0.0284 0.7535 1.1808 -0.5536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AB6DE500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.0469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.937 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187366549213439120 10319926 262 18261384547394318210 10411042 1 17615129219168891211 10675989 125 17541929898232594549 10835480 77 18411415081651480869 11112241 14 17559656499187917113 11595378 159 16805598114744832013 12035758 1 18115324353297425217 12236239 1 16128372640941388743 12403259 118 18115026428285045812 12403259 415 18411427197589951974 12422481 6 18113617898023713092 12730499 353 18340772554751261214 12788726 201 17775005644219178960 13140716 1 17759246584317756203 13402501 40 18410293596880886465 13540713 4 18338531763002663231 13911987 19 17561367300435736333 14790565 3 18050290572650593564 15196674 1 18410573980861791078 15927050 60 18410571808226687090 17980427 23 17749955573507752812 17980427 26 18119510077721164167 18608769 82 18410576236632446283 20642791 13 18334577996941638755 21033648 144 18334849485712893181 21033648 29 18187371991379828713 21236236 1 18411134783827482079 21279426 13 18339646642070403542 21859007 373 17243562110402232868 22182313 1 18340223941293575390 23559900 14 18195246611895878286 23569914 152 16765367890512377428 3298306 158 18341895186261935678 335352 9 18341613673374428638 3380486 145 18267320866665075987 3411729 13 18408318866087883506 34797466 226 17917998235317756029 34934 24 18411415120295234282 350125 39 18196937888048031097 3545911 37 18409733928319337725 4073 2 18114185263356235762 4093350 32 17131840811081163189 4371632 12 15766934761956695536 495365 180 18059844035251187738 5104073 3 18334017155278603235 5265222 85 18122915489214120916 59755656 215 18338803304041187358 9709674 26 18338520742263950151 9995097 60 18411139134244387000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.77 13.89 3.33 0.9 5.66 1.16 -0.02 -10.6 -1.38 -0.07 0.15 -0.14 0.24 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1229.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.14 10 0.09 11 0.09 12 0.47 13 0.11 14 0.09 15 0.47 16 0.47 17 0.09 18 0.15 19 -0.15 2 -0.57 20 0.47 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.36 6 -0.57 7 -0.9 8 0.01 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 10 11 19 21 22 24 rings 6 14 17 23 25 26 27 rings 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 20 rings 28 0 0 0 0 0 0 0 1 5