2101252 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 8 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 2 2 2 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 16 6 16 27 18 21 5 7 23 24 6 8 9 10 11 12 25 13 26 14 28 15 29 13 30 31 17 32 17 33 18 34 19 20 35 22 36 22 38 37 2 1 1 1 1 2 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 2 1 1 2 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 32 33 34 35 36 37 38 1.7241 0.5563 2.6469 -1.8457 -1.8334 -0.6528 -2.0917 -3.0306 -0.6694 -1.0177 -3.3956 -3.0471 -1.8665 -1.2475 -3.6254 1.6301 -2.5512 2.8069 3.9189 4.9906 3.7093 4.8919 -2.6322 -0.9433 -3.9568 0.2284 0.6135 0.0062 -4.2424 -3.9787 -1.8784 -0.411 -4.6405 -2.7302 3.9962 5.9012 5.7147 3.5817 -1.7219 -0.9651 0.4619 0.1926 -1.1443 -1.6547 1.3564 -1.8297 -2.8876 2.0097 1.7919 -3.0626 -3.5916 3.0984 2.8806 -1.0477 3.5338 -0.2268 -0.2388 0.5454 1.2123 1.2877 0.1672 0.3482 -1.4296 -3.3613 -0.2433 1.7033 1.2937 -3.6119 -4.5565 3.6098 3.2202 4.3821 -0.8168 0.5782 1.9059 1.7723 1.5465 -0.3487 -0.9993 -1.4531 -0.7395 -0.2279 -0.5534 -0.6186 0.4244 0.0512 -0.3168 0.0337 0.5551 0.8926 0.5245 0.5268 1.1292 0.1358 0.9336 0.5216 -1.3679 -0.6499 -2.2226 -2.0555 -1.0209 0.8071 -1.0589 -0.1319 -0.7813 0.1334 1.0537 1.3598 0.7085 1.7833 1.8469 1.1122 -0.9903 -2.2884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0020100400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18340200779447545035 10090160 65 18120649142145730989 10937287 8 18124033434045030569 1100329 8 18338802333579336985 11582403 64 15289257149581164607 11640471 11 18335701572927932100 12107183 9 18118954799111830282 12156800 1 16121683319435429097 12173636 292 18340763750110405231 12788726 201 18191880121902362270 12954195 1 18338248141058801942 13140716 1 18048600614298312219 138480 1 16754096736749273177 13899415 154 18120378911298572415 13965767 371 17826232882836056420 14123250 116 18408323285029008216 14468879 13 17704075053525059700 14767858 380 18269251523226803213 14790565 3 18268714913933722345 14955137 171 17832731314695606811 1741750 31 18411979126905328526 17818456 19 18266723715665946258 18785283 64 17832712274952187163 20510252 161 18336260227766578783 20739085 24 17184746892586017410 21041028 32 18122913302426459271 21524375 3 17912355438401205381 22182937 141 18412829079316192576 2255824 54 17476082328518832943 2297311 6 18266469891509462374 23352939 185 17910685585028538475 23557571 272 18343025531760434798 23558518 356 18335702697967238362 23845131 108 18120379761838708353 3610482 184 17826271538433095972 394222 165 17172615023640919531 469060 322 18338249270175992497 474 4 18049439236711673017 5048184 11 18338237042346681804 5312544 6 18050564041802866333 59755656 520 18336834078768659444 6438718 38 18060136544067284861 7164475 11 18410578431118050166 7808743 9 18412546487991129784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 8.32 4.61 1.2 11.11 0.02 0.06 -3.47 0.39 -6.65 -1.6 0.34 -0.21 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 955.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 21 35 40 24 33 11 42 27 25 9 23 18 20 30 1 38 14 15 12 29 28 17 37 6 41 26 4 32 16 36 13 34 5 31 10 7 39 22 8 3 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.4 19 -0.15 2 -0.55 20 -0.15 21 0.16 22 -0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.29 5 -0.14 6 0.12 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 18 19 20 21 22 rings 6 5 6 8 9 12 13 rings 6 7 10 11 14 15 17 rings 22 0 0 0 0 0 0 0 1 2