636411 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 16 8 8 8 7 7 7 7 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 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 17 17 17 18 19 19 19 20 20 21 21 23 23 23 24 24 24 3 10 13 12 23 22 24 13 15 27 9 18 13 16 16 22 10 11 25 26 12 17 14 18 19 16 20 28 29 30 31 33 34 35 21 32 22 36 37 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 10 13 -1 3 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 -0.2949 -5.4372 -0.581 6.4172 2.4414 -3.0331 1.915 4.1798 -2.5152 -1.0165 -3.2638 -4.648 1.4447 -5.2256 3.6314 3.2752 -2.6204 -4.3819 -6.7021 4.957 5.8975 5.4653 -5.8518 5.9468 -0.6649 -0.6269 2.3203 -3.3181 -2.2162 -1.8172 -4.7705 5.2421 -7.1695 -6.9654 -7.1336 6.9539 -6.4466 -4.9868 -6.4723 6.8152 5.2995 5.4302 -1.2094 1.3246 -2.6219 1.5695 -1.7819 -1.0799 0.2976 1.0693 -0.1672 -0.0831 0.6576 0.5374 -0.8661 -0.3907 -1.1672 0.1247 1.6455 -1.1683 -0.5583 -1.5861 -0.6271 0.6454 2.5745 2.861 0.9366 -0.3756 -2.7392 2.0567 2.4858 1.1871 -1.9094 -2.5907 -0.5221 -1.5275 0.2262 -0.8777 3.0964 3.1961 2.4236 3.4759 2.8124 3.3413 -0.7611 -1.0628 -0.2913 0.6034 -0.7296 1.3313 -0.1305 0.2792 0.4841 0.4673 -0.3337 -0.2781 -0.5236 0.5813 -0.45 -0.08 -1.2475 1.358 0.6774 -0.4779 -0.1116 0.247 -0.516 0.9647 0.2853 1.45 -1.0328 -1.9841 -0.6735 -1.8325 2.0497 -0.765 -0.3122 1.1153 1.3066 -0.1082 -1.2707 -0.2642 0.3723 1.2198 1.8469 0.1269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009B5FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261670476336289576 10638233 991 16773797025812855792 10835480 77 18411415090241337497 11315181 36 16588315998782103831 12236239 1 16486976172170658895 12403259 118 18040438836083960029 12403259 415 18410577270806746398 12596602 18 17821726143830068912 13073987 5 17967813808816829235 13402501 40 18408885122601867021 13403585 85 18113617902313216829 13533116 47 17275108284999850190 13878862 14 18129643258914244452 13911987 19 17704069590743318501 14840074 17 17203609302238894532 15183329 4 13695871419757060770 15188451 53 16805889622955251987 15475509 35 17240749642302094802 16079462 125 18334287660882543404 16760501 71 18339642364520658788 17844677 252 18270971158673912312 19489759 90 17603308146340587275 20157964 124 18273496762979706814 20281389 69 18410575097748473480 21033648 29 18340194245973944072 21315764 268 18334852806076014396 220451 1 13758082878683808583 22224240 67 18412830200988602043 23081809 10 15985108478828362271 23402539 116 17822013086701015303 23559900 14 17896613781908623399 2838139 119 18341888576185831052 2916195 48 18408884044380063137 335352 9 18273500070843074894 3383291 50 17386298696382389507 351380 180 18259706683448135871 3545911 37 18342461456789442702 4073 2 17967540098882780322 4325135 7 18059855091177548311 5104073 3 18041847190874230363 5364581 5 18044098083938690761 542803 24 16200152083980349446 59682541 35 18336835290302988483 9981440 41 17676777483423514803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.23 18.53 2.36 1.06 3.93 1.01 0.07 7.77 2.85 1.19 -0.07 -0.77 0.06 2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 978.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 41 28 50 11 36 56 40 48 9 5 15 45 32 10 7 21 19 42 12 34 3 55 20 31 54 2 8 6 14 4 43 13 23 35 38 18 29 25 17 46 37 44 51 24 53 33 22 30 27 26 52 39 47 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 0.3 10 0.34 11 -0.14 12 0.08 13 0.2 14 -0.14 15 -0.15 16 0.48 17 0.14 18 0.16 19 0.14 2 -0.36 20 -0.15 21 -0.15 22 0.39 23 0.28 24 0.28 27 0.27 3 -0.5 31 0.15 32 0.15 36 0.15 4 -0.36 5 0.03 6 -0.62 7 -0.57 8 -0.57 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 3 5 7 13 cation 5 5 7 13 15 16 rings 6 6 9 11 12 14 18 rings 6 8 15 16 20 21 22 rings 24 1 0 1 0 0 0 0 1 3