60192919 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 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 18 18 19 19 20 21 21 22 23 23 23 24 24 24 20 14 36 17 7 10 28 12 15 17 23 37 8 11 25 9 12 10 13 26 27 14 29 30 16 15 31 32 33 17 18 19 20 34 21 35 22 22 38 39 24 40 41 42 43 44 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 4 11 8 25 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 38 39 40 41 42 43 44 -3.7272 -3.5224 4.4399 -1.5868 1.2043 3.7316 -1.8075 -0.4676 0.5118 -0.1237 -2.8831 -0.0891 1.8449 -2.4723 2.1332 -1.0172 3.5105 -1.7865 -1.1449 -2.6835 -2.0416 -2.8112 5.0436 5.7449 -2.1414 0.1095 0.2054 -2.0875 -3.8204 -3.1397 2.6062 -2.3022 -1.5736 -1.683 -0.5567 -3.2349 2.9318 -2.1418 -3.5057 4.9132 5.6361 6.7254 5.1585 5.8934 3.191 -1.9494 -1.0273 -3.278 0.364 1.1082 -1.8081 -1.2329 -2.2003 -3.474 -1.5917 0.0321 -1.911 -2.1712 -0.6131 1.1239 -0.2166 1.5528 1.7517 2.6094 2.8085 3.2372 1.659 2.036 -1.4189 -3.6636 -4.32 -3.6397 -2.0671 -0.5352 -2.6674 -3.2508 -1.6893 1.0743 1.4284 -2.3235 1.726 3.2965 4.0616 2.5402 0.9198 2.4728 2.7687 1.1629 -2.3254 2.5276 0.0093 -0.9341 0.1203 0.5703 -0.804 -0.4828 -0.6626 -1.103 0.2541 -0.099 -0.4604 1.5965 -0.0657 0.0636 0.1742 -1.0181 1.3027 -0.8608 1.46 0.3784 0.8237 -0.4648 -1.7735 -2.1563 -0.4928 -1.7446 -0.0666 0.3745 -0.6072 1.5478 1.9923 -1.99 2.1584 3.3779 0.6754 2.4251 0.5182 1.4594 1.3727 -0.2517 -1.0294 -1.1084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396789700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.7998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18264783219725222964 11135609 187 18268976619097062541 11582403 64 17388519533006826733 11725454 13 17243570880794230549 12173636 292 18343860000861753828 12390115 104 18201454574947492560 12403814 3 18341333413066406034 12422481 6 18192177986759040441 12788726 201 18192695951219962162 13140716 1 17835244824087931458 13583140 156 17749956531565216256 13965767 371 17840910379894220395 14142880 1 18187351151924260884 14787075 74 18271228440606357613 14840074 17 17977684304623893872 14955137 171 17618809266852735074 15324884 4 17391658587533720157 20510252 161 18272085037051559626 20600515 1 17555198073836245430 21033648 144 18263078825861297812 21049683 271 17471848577001371783 21756936 100 16916804950251141776 22182313 1 18127708049228832886 2255824 54 17552354376000152510 22907989 373 18341600573022594812 23419403 2 16556183961166538267 23558518 356 18408323307026252886 23559900 14 18059006165469959838 238 59 17763455124345281981 2748010 2 18198074585566388342 283562 15 18338792428804562154 3380486 145 18268717284871298435 350125 39 18342189829888061078 352729 6 18199467671393895288 376196 1 17975399240441559965 394222 165 17613409187934877705 4409770 3 18338782524767863207 460360 51 18340775845456112006 474 4 17983571901533081128 5104073 3 18335695036778745904 633830 44 17700979829498481717 81228 2 18044404676464046515 9981440 41 18199165326833775994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.17 8.28 4.82 1.66 12.35 0.93 -0.34 -8.03 0.16 -3.59 0.75 -2.28 -0.17 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.565 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 16 17 19 12 20 2 7 22 10 13 14 18 5 11 21 9 24 6 4 3 15 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.11 10 0.41 12 0.31 13 -0.15 14 0.28 15 0.4 17 0.54 18 -0.15 19 -0.15 2 -0.68 20 0.11 21 -0.15 22 -0.15 23 0.3 28 0.36 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.4 37 0.37 38 0.15 39 0.15 4 -0.9 5 -0.62 6 -0.73 7 0.41 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 16 18 19 20 21 22 rings 6 5 8 9 12 13 15 rings 24 1 1 0 0 0 0 0 1 2