69366036 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 21 22 23 23 24 25 25 25 26 26 26 22 18 25 20 26 8 9 10 12 12 13 8 21 15 21 11 14 27 28 16 17 13 15 29 18 30 31 32 19 22 33 23 34 20 20 35 36 24 24 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 8 9 10 12 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 -3.3911 3.2189 4.7555 -1.327 0.5945 -1.0066 1.1007 -0.4732 -1.7622 -2.537 0.8363 -0.6322 1.3603 -0.5383 1.6076 -2.4148 -3.8011 2.6834 2.9219 3.4626 -0.1807 -3.5565 -4.9427 -4.8205 3.8573 4.9849 -2.364 -2.3119 -1.2172 0.1002 0.0738 -0.86 -1.4339 -4.0038 3.544 -0.5881 -5.9278 -5.7201 4.2182 4.7133 3.1518 4.648 4.4727 6.0599 3.7188 1.148 0.7823 -0.8385 0.2952 -1.6041 -1.3188 -1.0049 -2.2072 -0.0613 -0.5392 -0.1181 0.0884 -3.0206 -0.7245 1.2331 -0.6235 0.5327 -0.2699 0.3531 -1.7253 1.9654 0.1089 1.4033 0.3127 2.114 -2.0951 -2.7372 0.0571 -3.2419 -2.5535 -3.9898 1.6816 -1.6152 -0.4016 -2.2026 -0.3271 1.9603 0.9448 -0.2035 -0.417 2.228 2.8359 2.3098 -1.096 1.782 -0.482 0.7662 1.8642 -1.5558 -2.6833 -0.4668 1.2509 0.4201 -0.43 1.8946 0.7087 1.6111 -1.5908 -0.0851 0.5998 0.6881 -1.5769 -0.4509 -2.6072 -0.4107 0.2745 -0.2311 2.7445 -0.9381 2.1624 0.4622 2.8153 0.7505 2.3885 2.0101 -0.2245 0.985 -2.4607 -3.49 0.4142 -0.4798 3.5605 2.2985 3.1541 -1.9733 -0.2943 -0.8965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422711400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.5811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.043 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18190182274534513093 10764073 3 16964043044539203858 10871710 139 16974195372169716233 10948715 1 18334298634523991023 11582403 64 17914020240465558643 11640471 11 16950861227557090661 11720765 8 16548887223862852573 11725454 13 18272364265528389251 12173636 292 18187639262482999290 12236239 1 16877943871229038499 12403259 415 17560803285398945649 12596602 18 16950571020621996289 12730499 353 17704357658763808271 12788726 201 16736959095800344507 12892183 10 16660366973938007225 12969540 114 17418367008740125092 13540713 4 16198457883487503662 13583140 156 18342174531372756866 13911987 19 17417827183033108980 14739800 52 18041835238023313552 15163728 17 18263937539873258141 15209294 21 17023186067287055428 15219462 58 17902208324940839530 15238133 3 18334002887967367168 17349148 13 16950572064937047451 17492 54 17131837555543477637 18186145 218 17060615607411855912 18219364 16 17345491425348630078 192875 21 16629968703203712470 19862831 5 15195566797136409349 200 152 14620802599643162810 21033648 29 18131630088624664200 21756936 100 18262510511583153812 22182313 1 16485840514293363542 22393880 68 16272205267456311425 23114952 82 17772479988710886397 23227448 37 18117003384129662213 23419403 2 16885791940130644283 23493267 7 18339088180621453458 23557571 272 18340219565417849547 23559900 14 18409738331104122566 238 59 17346027853636301861 2748010 2 16485566748925315606 2838139 119 18410290315747899740 3472631 163 18187365385826175061 44802255 64 18198642106266703668 7808743 9 18260834838186889724 7970288 3 11743537904760665821 9849439 229 17752488647290143725 9981440 41 17822019666506426193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.35 8.89 2.84 2.37 0.29 1.14 -0.88 6.88 1.98 -2.61 0.27 2.4 -0.88 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 12 4 5 6 10 9 7 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 0.36 12 0.79 13 0.18 15 0.31 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.47 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.28 29 0.06 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 -0.63 6 -0.62 7 -0.62 8 0.67 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 12 cation 3 4 6 8 cation 3 6 7 21 cation 6 10 16 17 22 23 24 rings 6 11 13 15 18 19 20 rings 6 4 5 8 11 12 13 rings 6 6 7 8 11 15 21 rings 26 1 0 1 0 0 0 0 1 1