40344 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 17 9 8 8 7 7 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 3 4 5 5 5 6 6 7 7 7 8 9 10 10 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 20 21 21 22 16 18 10 33 11 8 11 15 9 10 8 9 13 14 12 11 23 18 19 16 24 17 25 26 27 28 17 29 20 21 30 22 31 22 32 34 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 10 3 6 11 23 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 -0.4154 2.5946 -1.4588 -2.443 -2.3788 0.1025 -0.578 -1.8597 0.399 -1.2682 -2.0639 1.8052 -0.1453 -2.6462 -3.3459 -0.9572 -2.2022 2.8405 2.0646 4.1543 3.3786 4.4233 -1.6725 0.8297 -3.6415 -4.3349 -3.4108 -3.0444 -2.8494 1.2743 4.9676 3.5877 -0.9388 5.4461 -4.5279 1.8993 3.2194 3.024 0.6999 1.6645 -0.6666 -0.5437 0.4601 1.9503 1.9563 0.2038 -1.8974 -1.709 0.6469 -3.0246 -2.9331 0.9493 -0.7797 0.7075 -1.0215 -0.2779 1.216 -1.9801 -1.6858 0.4151 1.6113 -0.1045 -3.803 -1.3543 1.287 -1.7834 3.8635 -0.4649 -1.3287 -1.3028 -1.6292 0.7806 0.828 -0.6176 -0.2445 0.3287 -0.2641 -1.0071 0.2906 0.1622 -0.7704 0.4218 1.9249 -0.6917 -0.0849 -0.3894 1.1092 0.0121 1.5105 0.9619 -1.7116 -1.2468 0.8588 1.5176 2.4375 2.6615 -0.0067 1.5831 -0.4147 2.2558 -1.119 1.2757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009D9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.572 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17840060413965002736 11578080 2 17977075166703460901 12035758 1 17690279305249100722 12173636 292 18272083864346315216 12553582 1 17979068615644298494 12633257 1 18130797766859540817 13004483 165 18192977421616673683 13140716 1 18266178533343089371 13583140 156 17313386694902672985 13931106 250 18193809691630959598 14081887 123 17983276412383656048 15230672 131 18196383529338328390 15309172 13 18340485543519618560 16110190 28 17975959992015934642 16752209 62 18341033203410753455 16945 1 18272096049178784521 18785283 64 17763756390146255483 20261772 1 18336274491347233216 20291156 8 17977942719858239270 20510252 161 18202568388314801817 20600515 1 17771069585759591299 21421861 104 16827551324904339427 21452121 199 17049069889212111839 21731228 192 18267581304005786128 22112679 90 18193563491299765638 22182313 1 17901404294505335601 23402539 116 18130499851370642743 23559900 14 17845110600348410884 23598288 3 18187355511479381690 257057 1 17764577012462688695 2748010 2 17687473360275142127 3027735 51 18200008687013179231 34934 24 17907014328445663343 352729 6 18410010992570292309 427121 178 17199428899475022659 532947 4 17548687483495155006 58807428 26 18270417013567212403 6992083 37 18265905824584611603 7097593 13 18188762856498851754 7471813 234 17194312051263721423 81228 2 18269541909321499366 90316 7 18335137630615486865 90525 40 18335978679827801282 9862522 239 18337382725948007562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.65 6.03 4.32 1.42 6.52 2.63 -0.17 -0.73 -2.51 -4.02 2.1 -0.17 -0.3 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.222 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 7 4 3 8 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.59 11 0.57 12 0.09 13 -0.15 14 -0.15 15 0.3 16 0.18 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 24 0.15 25 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 4 -0.57 5 -0.48 6 -0.7 7 0.09 8 0.12 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 6 12 18 19 20 21 22 rings 6 7 8 13 14 16 17 rings 7 5 6 7 8 9 10 11 rings 22 1 0 1 0 0 0 0 1 1