5280961 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 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 8 12 11 28 9 15 29 20 30 8 9 11 9 10 12 13 16 17 14 21 15 22 15 23 18 24 19 25 20 26 20 27 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 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 1.2051 2.377 -0.0855 5.7528 -6.2316 1.7278 -0.6569 2.111 0.2923 -2.1156 2.6957 -0.1296 3.4639 4.0482 4.4317 -2.8266 -2.7928 -4.2089 -4.1749 -4.8831 -0.7215 3.7649 4.8016 -2.3152 -2.2551 -4.7488 -4.6946 1.4152 6.2809 -6.5567 2.0344 -2.668 -1.836 0.6696 -0.2771 -0.3357 0.4751 1.005 -0.672 0.2792 -1.3435 1.7087 1.3457 -1.0002 0.3413 0.2009 0.1698 0.0143 -0.0169 -0.0945 2.6158 2.3903 -1.7845 0.2826 0.2272 -0.045 -0.1015 -2.7879 -0.1471 -0.3074 -0.0191 -0.0009 -0.0685 0.0402 0.0415 -0.011 -0.0269 -0.0063 -0.0338 -0.0089 0.0017 -0.019 0.0107 0.0194 0.0237 -1.2082 1.2074 -1.1914 1.2242 0.0249 -0.0091 0.0139 0.0296 -2.1644 2.1508 -2.1326 2.1747 0.0091 0.0473 -0.8746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968651735852241568 11471102 20 18410011039915055268 11796584 16 16298104272158585042 12011746 2 18408891737046259404 12107183 9 17481158795205446827 12236239 1 17775568632984956433 12596602 18 17346595322179823779 13140716 1 18194963165723870696 13836976 161 18334862748893370556 13862211 1 18410853231726210242 14386348 63 17894634751351534131 15196674 1 18338798901320010860 15375358 24 18040718064813932202 15375462 189 18131630071354825257 15788980 27 15936413342343465497 15961568 22 15936980763574484908 16945 1 18410855465014102696 1813 80 18271540705560145676 19489759 90 16153423943970350949 200 152 18343862212954338993 20279233 1 17821452352412486003 20645477 70 18335980874408649870 21033648 29 18114445830026487037 21065198 48 17988931015991034643 21267235 1 18339929225607664382 21641784 216 18042422273963395132 22224240 67 18342450487532548904 23402539 116 17775565342486457572 23536379 177 15841559565638082980 23557571 272 17095518474807470397 23559900 14 16950281750432500898 26918003 58 18260551134301111081 2748010 2 18121775029009032932 2871803 45 18334013852823096778 335352 9 18411139165358697628 33824 294 18408039594149944154 34797466 226 16226060980367338734 34934 24 18409725188361700594 3545911 37 18410293635509107947 4072396 5 18262223474792275538 42630746 31 18413672409272107838 4340502 62 16949999236168377650 474 4 17772457134984702568 5104073 3 18265892467099301696 542803 24 17418095416598888849 602551 16 16226338113105518851 7495541 125 17095532836967104597 77492 1 17703790323495757877 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 11.31 1.69 0.91 4.74 0.43 0.01 0.27 0.19 -1.88 -0.02 1.1 -0.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 16 17 18 19 20 rings 6 6 8 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 24