68350309 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 7 37 8 4 8 21 5 10 11 12 7 8 13 9 16 17 14 22 15 23 24 25 26 27 28 29 15 30 31 18 32 19 33 20 34 20 35 36 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 8 13 7 9 1 2 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 3.7287 -0.0946 -0.4949 -1.821 -2.4399 1.619 2.4667 0.2455 2.1508 -2.5103 -3.7481 -1.7257 1.9212 -3.8187 -4.4375 1.8455 2.1569 1.5463 1.8577 1.5525 -0.0532 -2.1035 -4.2456 -2.3627 -1.4247 -0.8436 2.1567 2.7531 1.0524 -4.3565 -5.4561 1.847 2.3878 1.3108 1.8606 1.3194 3.9159 0.9822 2.3262 0.8227 0.3894 -0.5176 1.9276 0.883 1.7138 -0.4952 0.8811 -0.933 -1.061 3.3602 0.4657 -0.4412 -0.77 -1.5249 -2.0748 -2.8296 -3.1046 0.4448 1.5819 -1.6393 -1.7384 -0.2508 -1.6316 3.9167 3.4773 3.8322 0.8472 -0.7647 0.0149 -1.3275 -2.2894 -3.6312 -4.1204 1.9073 0.9109 -1.3446 0.4237 0.1891 1.0492 0.2276 0.3591 -0.3389 -0.0551 -0.9194 0.8009 2.2441 0.558 -1.1678 -0.3076 -1.3882 0.8855 -1.7805 0.4934 -0.8396 1.2573 -1.6339 1.4603 2.8237 2.9165 1.938 -0.3549 1.2564 1.0306 -2.031 -0.5012 -2.1406 1.9295 -2.8188 1.2262 -1.1449 1.1323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412F16500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.0284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18260275143734523116 11067466 332 18262250983598909398 11582403 64 16530523502657433669 116883 192 17980757138875746069 12363563 72 18195248806260026863 12553582 1 18051991220073804595 12788726 201 17545615452227730276 14251757 17 18117825630571357741 14787075 74 15692042652490604493 14848160 33 18339918221653694727 15375358 24 18260543450546615593 15635459 17 18408046208257116099 15664445 248 14929338937753521011 16945 1 18272379697483072744 17138139 8 16767570642099839431 19049666 15 18260827056027707861 20645477 70 18341325669582989925 21197605 99 17762625384072800907 21285901 2 18041829628684586669 21731516 1 17912380735532063294 2255824 54 18343305906824902588 23184049 29 17977101258576380210 23419403 2 16665378496598197786 23559900 14 17968651619270335110 238 59 18340764952748844043 2748010 2 18045795734144317408 3060560 45 18341611568365491756 3797600 57 17059203920645057351 495365 180 18198041759437417001 5262128 65 18269560438000351131 81228 2 17690847757087029408 8272917 22 18272375282483474453 9709674 26 18335137592382657467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.87 6.36 3.34 1.57 6.17 0.27 -0.09 -0.74 -0.13 -3.55 0.25 0.35 -0.56 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 843.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 17 18 9 4 25 6 23 22 14 21 15 12 13 16 2 19 24 3 8 5 7 11 10 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.15 11 -0.15 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.37 22 0.15 23 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 0.12 5 -0.14 6 -0.12 7 0.05 8 0.62 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 4 5 10 11 14 15 rings 6 9 16 17 18 19 20 rings 20 0 0 0 1 1 0 0 1 5