822500 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 45 46 47 17 16 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 22 14 6 13 14 12 14 12 17 35 7 8 12 9 24 25 10 26 27 11 28 29 11 30 31 32 33 15 16 34 36 37 38 39 40 41 18 19 20 21 22 42 23 43 44 45 46 23 47 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 4.3349 -1.9203 -2.382 -0.2218 0.8547 -1.6732 -1.9615 -1.9409 -1.4964 -1.4803 -1.9535 -0.2613 -3.8379 -1.5104 -4.4303 -4.2011 2.1956 3.1887 2.5637 4.5221 2.8377 3.8971 4.8763 -3.0392 -1.5073 -1.4732 -3.0181 -1.8928 -0.406 -0.3914 -1.8741 -1.5708 -3.0483 -4.242 0.724 -5.4946 -4.3989 -3.9529 -3.6279 -5.2617 -4.0733 1.8399 5.2978 2.4614 2.0826 3.7071 5.9192 -2.9923 -3.4467 -0.7679 -1.3746 0.6861 0.5083 1.0793 1.4901 2.5198 2.9216 3.4297 -0.0934 -0.8582 -1.8351 -1.47 -1.6847 0.2965 1.176 -0.9965 0.7702 2.5626 -1.402 -0.5188 1.0666 0.4467 1.133 1.5266 2.896 2.5577 2.9962 3.576 4.4431 3.4981 0.1535 1.6859 -1.21 -2.5599 -1.0706 -1.3718 -1.5345 -2.7615 -1.6932 1.4456 3.1453 2.5404 3.0948 -0.8212 -0.8561 0.5611 0.1667 0.2744 -0.0846 -0.0485 -1.4469 1.1068 -1.6491 0.8381 -0.5169 0.0506 0.0532 0.3372 1.3196 -1.1763 -0.0221 0.433 -0.4204 0.4891 0.8653 -0.3645 0.0904 -1.6469 -2.2206 2.0335 1.3137 -2.5997 -1.7398 0.9068 1.6252 -0.683 -0.5209 -0.0563 -0.1721 1.3761 1.3586 2.2212 -2.0557 -1.4106 -1.0565 -0.8322 0.8398 0.018 1.658 1.2669 0.1392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C8CE400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.2648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17684944496079186148 10366900 7 18340209699751272562 12403259 226 18411979135569168156 12422481 6 18195271974057050409 12553582 1 18192444162624353215 12633257 1 18057905566165490305 12788726 201 18260822713462071506 13140716 1 18265057022988262522 13544653 18 18339644563511713653 14223421 5 18339640144022196472 14251751 93 18191588549299108042 14347332 77 18339355267073165542 14863182 85 15738541205741811171 14955137 171 18263661704858416723 16752209 62 18187911859910021475 16945 1 18048885388210527405 17357779 13 18336250340973143541 17492 89 18343300332274240462 1813 80 17968385661999889621 19049666 15 18340483375035692760 19141452 34 18340772662511052659 200 152 18059568130920763551 20510252 161 18410570673900640129 20600515 1 18266757942064687389 22182937 141 18198063577560063809 23175994 123 18115309003116093487 23402539 116 18341608248376981383 23419403 2 17773009038746461849 23557571 272 18333725849174518412 23558518 356 18338525139967225400 23559900 14 18267018539205586720 23845131 108 17687755939565753369 283562 15 18336542733962468139 312423 11 18334872597105751884 3380486 145 18048602809058093363 350125 39 18265623091082146081 460360 51 17751632144431433698 5104073 3 18270115709126968442 59755656 215 18192153694265822999 59755656 520 18050567335863772389 621550 34 18269829990343111200 7399639 24 18198329853243281576 81228 2 18259992599363170745 9709674 26 18413110563236395614 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 464.11 9.12 4.04 1.19 6.95 0.48 -0.21 -4.59 0.12 -1.44 -0.09 -0.82 0.31 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 960.28 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 8 6 5 7 9 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 12 0.44 13 0.3 14 0.65 17 0.1 18 -0.14 19 -0.15 2 -0.38 20 -0.15 21 0.14 22 0.18 23 -0.15 3 -0.66 35 0.4 4 -0.66 42 0.15 43 0.15 47 0.15 5 -0.55 6 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 5 donor 3 13 15 16 hydrophobe 3 4 5 12 cation 5 3 4 6 12 14 rings 6 17 18 19 20 22 23 rings 6 6 7 8 9 10 11 rings 23 0 0 0 0 0 0 0 1 3