2197 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 8 8 8 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 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 5 6 18 19 5 6 9 20 7 8 8 10 11 12 13 14 21 15 22 16 23 17 24 15 25 26 18 27 18 28 29 30 31 2 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 0.8474 0.8475 -4.9686 0.343 1.1317 1.1313 2.3237 2.3234 -1.0569 3.3363 3.3357 -2.1248 -1.3099 4.3705 4.3703 -3.438 -2.623 -3.6871 -5.1524 0.4072 3.3379 3.337 -1.9465 -0.4971 5.1865 5.1861 -4.2628 -2.7452 -4.7489 -6.2315 -4.7493 2.3784 -2.3673 -0.004 0.0083 1.2009 -1.1912 0.6963 -0.6957 0.0054 1.4182 -1.4256 0.0117 -0.0043 0.6963 -0.712 0.0081 -0.0078 -0.0016 -0.0142 0.0151 2.5021 -2.5095 0.0192 -0.0094 1.2271 -1.2492 0.0131 -0.0153 0.8919 -0.0152 -0.927 0.8405 0.8697 -0.6565 1.2455 0.7258 0.7408 0.0406 0.0494 0.7442 -0.5607 -0.5425 1.6447 -0.6297 -1.1627 -1.1536 1.1741 -1.1001 -0.1983 -2.0714 2.3401 -0.5716 -0.5397 2.7168 -1.3512 -1.6464 -1.6304 1.8814 -2.1779 -2.536 -2.2573 -2.5229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000089500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16660358169444844269 10646746 165 15719113573854297294 11471102 20 18408893936238358928 11796584 16 15410621350191949413 12236239 1 17632305557287373649 12251169 10 10303806583922568056 12670546 177 18410576209992340999 12730499 353 17821732711040753715 12892183 10 11600010916338747134 12969540 114 17749379391282565375 13760787 5 18342470226479528568 14115302 16 16702017621201623453 14252887 29 10375880670930467756 14576447 43 17775003496603180814 15209294 21 13118002218590811423 15210252 30 17675922075444823076 15342816 4 17060062527783722692 15375358 24 17095239220423556391 16752209 62 17131824331951063559 16945 1 18410583885779003984 18186145 218 18260843600241413906 193927 3 16343707672530651287 19422 9 17775013366174191834 19862831 5 18273493485608293543 200 152 18272093772693162921 20645477 70 18335424530146708250 21637258 2 16271927069650067164 221357 26 18410569570511211829 22646028 28 17132115740649059847 231179 274 17458064880450650136 23402539 116 18271821073041467616 23402655 69 18334577931904576117 23557571 272 16515984617616552563 23559900 14 16153708674595939698 25 1 18333739013333657338 2748010 2 17836668666266390336 2838139 119 16589728970234917796 296302 2 12251904810721899975 3060560 45 18335413578148635814 3323516 105 18338241569073069146 3472631 163 15285360626280193607 4028521 119 17240201023810130781 465052 167 16343134866086163383 474 4 17772180066934568496 5104073 3 11891339789314524860 633830 44 18267325186521291736 7164475 11 18127700322951620268 7364860 26 15768917112538587656 77492 1 17703522020650871168 7808743 9 15574713599466458965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.4 9.35 1.58 1.53 5.33 0.23 0.01 5.88 -0.06 1.37 -0.01 -1.63 -0.34 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 831.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 0.27 5 0.42 6 0.42 7 0.09 8 0.09 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 anion 5 4 5 6 7 8 rings 6 7 8 10 11 14 15 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 2