668081 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 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 22 22 23 23 24 24 24 6 10 7 17 13 19 17 19 7 11 12 8 25 9 26 27 10 13 14 28 29 30 31 32 33 15 16 34 16 18 35 21 20 36 20 37 22 23 38 39 40 24 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 6 8 25 1 1 21 17 22 23 24 41 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 39 40 41 42 43 44 0.134 -2.6603 2.0916 -2.2386 3.0723 -1.1627 -1.3794 -0.3009 1.0552 1.1903 -1.3204 -2.1806 2.2238 2.4598 3.4946 3.6083 -2.9633 4.6622 3.1923 4.5196 -4.3336 -5.5034 -4.4004 -3.2604 -1.3221 -0.2624 -0.4909 -2.3176 -0.5805 -1.1551 -2.0781 -3.2121 -2.0033 2.5616 4.5834 5.6491 5.3877 -6.4525 -5.5329 -5.4236 -5.3843 -3.3503 -2.2748 -3.2984 -2.8241 -0.3892 1.6249 1.4556 3.6941 -2.2824 -0.918 0.0798 -0.5586 -1.9511 -2.2355 -3.297 0.2171 -2.539 -0.3556 -1.7451 0.8117 0.51 2.4748 1.8366 1.2309 0.7749 1.9707 2.4146 -1.0686 0.9356 0.4734 -1.8936 -1.5777 -3.2286 -3.4007 -3.0071 -4.294 -3.6211 -2.2248 0.0614 2.4867 1.1217 -0.3184 1.1635 2.2811 1.961 2.1649 3.5021 0.0555 0.0984 -0.0104 1.4099 -0.0582 -0.2626 0.4205 0.0119 0.0473 0.0631 -1.7925 0.2861 0.0359 0.1088 0.0697 0.1116 0.6646 0.0617 -0.019 0.0203 0.2405 1.0613 -0.8818 -1.7425 1.5091 0.6885 -0.994 -2.0879 -2.2597 -2.227 1.3726 0.0614 -0.1341 0.1344 0.1418 0.0899 0.0141 0.6401 1.1068 2.0815 -1.2288 -2.7344 -1.3448 -1.8631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A31B100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17546449972879914498 10670039 82 17830465230174032516 10871710 139 17832714847484421869 10967382 1 18339364063582334482 1100329 8 18410009893359825810 11045515 52 17691954286865785103 11370993 70 18410007723905157049 11578080 2 17130129021769222210 11725454 13 17677043526281523441 11796584 16 12463277060781630269 12173636 292 18122062276115931814 12403259 415 18188778223839082477 12633257 1 18334282168167790154 12769317 202 18339351990034068320 13140716 1 18338793520190057080 13402501 40 18042401327201975285 13583140 156 18041572346878911187 14466204 15 17829878837644693008 14955137 171 17609761012243450394 15081414 286 18268998574926642214 17834072 32 18412830195912412744 17980427 23 18057293211968329354 20510252 161 17981895455701606362 21033648 144 18410569595732019197 21033648 29 18335127662155194129 21033650 10 15481851011921317408 21864079 5 18267304412297315274 23227448 37 18410574019701210759 23558518 356 18044939223461213674 23559900 14 18202004318187558970 238 59 17903605542089704645 283562 15 17906445885219027578 335352 9 18411421688012282718 350125 39 18338521961717988634 352729 6 18130794438391916971 469060 322 17758412042402525131 474 4 18341895126253667419 5048184 11 18339082695668907592 5104073 3 18263637524039247978 5252454 2 18339647853024860273 633830 44 17844256116520176597 7832392 63 18412262848498257026 9981440 41 18050842518860425354 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 9.79 4 1.06 3.11 0.29 -0.33 -7.16 0.89 -1 -0.64 1.29 -0.16 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 3 12 6 13 2 10 15 1 9 7 4 8 11 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.08 13 0.08 14 -0.15 15 0.03 16 -0.15 17 0.71 18 -0.18 19 0.71 2 -0.43 20 -0.14 21 -0.12 22 0.14 23 -0.29 24 0.14 3 -0.23 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 5 -0.57 6 0.28 7 0.28 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 22 hydrophobe 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 6 1 6 7 8 9 10 rings 6 3 13 15 18 19 20 rings 6 9 10 13 14 15 16 rings 24 1 1 0 1 1 0 0 1 1