60193973 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 51 52 53 54 55 56 57 16 8 8 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 26 26 27 27 29 29 30 31 31 31 25 29 17 23 52 28 31 10 11 21 12 14 17 15 22 46 25 30 10 11 12 13 32 33 34 35 36 37 15 18 15 23 38 17 19 20 39 22 24 20 41 42 40 43 25 44 45 26 47 48 27 49 28 50 28 51 30 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 15 23 38 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -2.4915 4.7851 3.4936 -3.997 -1.0526 2.8462 0.6332 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1.0408 0.1562 -0.3565 -1.3864 -2.051 1.4204 1.3217 1.8434 0.713 -0.6441 -1.1034 0.8609 -0.8706 -1.3688 1.3448 -0.432 -1.8842 0.0104 1.7033 2.3701 -0.0341 -0.1779 -0.2192 2.1953 1.7046 0.0019 -0.4421 -1.2403 0.5739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CB500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410294701774080662 10074138 170 18122034565003230418 102385 1 18412259567280639960 10411042 1 18194124250794031342 1100329 8 18268140964420414394 11578080 2 17417231252273469346 11719270 70 17616807739046550385 11763715 3 18118990197356889263 11991303 11 18043544806130210255 12422481 6 18059032673444024331 12788726 201 18117271665251358074 13140716 1 18342457062557955066 13540713 4 18202559584655153194 13540713 5 18113904836937373774 13617811 41 17688599677195558060 13690498 29 18198925732880059366 13692114 37 18267008476345307529 13785724 45 18124052362087619671 138480 1 16465018611626330565 140371 6 17831866020107166994 14790565 3 18051697642301604268 14866123 147 18265894661859906858 15042514 8 18411142419889470415 15081414 286 17690844879564163135 15484559 13 17767673967350752005 15664445 248 17475533036382149884 15927050 60 18050848814803569551 16087824 20 18338515370092857861 16728300 4 16235325186724506738 17909252 39 18195816378141538690 18681886 176 18118686522290415040 19301676 85 17189557273671157654 19301679 30 18265324204556457506 19319366 153 17619343213002477837 19591789 44 18339922593597975540 20721686 124 17540533518522412351 20739085 24 17330549255431877809 21478907 32 18339082704137672239 21703447 108 18268138928944065834 22033318 11 17764914468845704675 22223350 30 18270109111893892250 22956985 138 16462761313812220067 23366157 5 16752697058294127126 24771293 8 16688504881079723376 3178227 256 18052827948507347952 3383291 50 17546446674988707098 38695281 34 17905329528855558511 4058900 60 17762908666902980853 59025328 239 17340651456535749526 6443956 14 17688591979943496678 6679774 75 17756977918093894267 7399639 24 17912072052533371696 79837 15 18196375823026970275 9981440 41 17903926547908211315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 9.69 9.13 1.03 8.34 0.03 -0.13 4.93 0.67 -16.29 -0.94 0.58 0.3 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.313 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 30 24 22 14 27 3 20 29 8 11 28 25 19 9 23 26 12 21 2 18 10 6 17 13 16 5 15 7 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 17 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.45 22 -0.15 23 0.28 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 46 0.27 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 29 30 rings 5 7 13 15 18 22 rings 6 18 22 24 26 27 28 rings 6 6 9 12 13 14 15 rings 31 1 1 0 0 0 0 0 1 1