660081 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 8 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 12 13 14 15 15 15 16 16 17 17 18 18 20 21 21 21 10 19 21 19 9 13 15 10 12 16 9 12 13 30 9 10 11 14 22 17 14 19 23 24 25 18 26 20 27 20 28 29 31 32 33 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 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 1.1717 -4.5014 -3.7469 -0.786 2.586 1.637 -3.1855 0.1692 0.3614 1.344 -1.1686 2.6659 -2.0939 -2.2809 -0.6093 3.741 4.032 4.9623 -3.5761 5.1066 -5.8285 -1.2432 -1.2303 -0.8949 0.4198 3.6217 4.1224 5.8546 6.1076 -2.9716 -6.2072 -6.4706 -5.8413 2.594 0.1525 2.063 -1.7441 0.7428 -1.4351 -1.9285 0.4456 -0.8978 1.3755 1.0156 -0.6481 -1.2215 0.2703 -3.2044 1.5177 -1.2518 0.9719 0.9534 -0.4569 0.6859 2.0989 -3.6483 -3.6332 -3.5127 2.5954 -2.3318 1.5864 -0.8728 -2.9278 0.8624 -0.0496 1.6107 -0.0248 -0.4709 0.5968 0.0422 -0.0312 0.0036 0.2493 0.0112 0.0164 -0.0169 0.0305 -0.0192 0.1332 0.0922 0.016 -0.0564 -0.0343 -0.0702 0.1162 -0.0586 -0.5252 -0.0086 -0.77 0.9824 -0.1927 -0.0648 -0.0253 -0.0898 -0.0701 0.2759 0.4861 -1.0171 -1.1099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A127100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.7679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690001562625895651 10616163 171 18267308814639111974 10967382 1 18338517439275661882 11471102 20 18410572877298010076 11578080 2 16843026787565872746 12011746 2 18410012117598444988 12236239 1 17917990551626706653 12403814 3 17676203567626964116 13140716 1 18336831866375504218 138480 1 17617941331213966011 13862211 1 18410851019279885178 14790565 3 18338806589312042368 15099037 51 18409728456462203527 15196674 1 18410012173744275346 15375358 24 18272374170092141638 15420108 30 16042831452570972002 15442244 35 18410575123776688032 15536298 74 18341895203742257696 16945 1 18122908891210209682 19591789 44 18194120716193637100 200 152 17917989490653447669 20645477 70 18271244920105644038 21029758 11 18344144799789749648 21267235 1 18411146822288613794 21279426 13 18194964037185442076 21421861 104 17895744098971630194 21478907 32 17979916343557476231 21521239 73 18130211710556982495 221490 88 18191593153509317498 22182313 1 18198368249660479879 23402539 116 18343576356509528575 23558518 356 17682677681386277232 23559900 14 18343301509569688864 3004659 81 18261112942415743102 335352 9 18410012113894386422 34797466 226 16487255504085601280 34934 24 18410005577017432594 350125 39 18338241573942763473 3545911 37 18410013242816520725 4214541 1 18410293622581969073 495365 180 17417798578946192888 5104073 3 18409166640802161802 6138700 20 18267306426547864982 69090 78 18410853256894477926 7832392 63 18339077202764081282 9709674 26 18341338889476976798 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.64 10.42 2.54 0.63 1.98 1.02 -0.01 -2.93 -0.94 0.42 0.13 0.15 -0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 866.039 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.62 11 -0.15 12 0.5 13 0.49 14 0.03 15 0.37 16 -0.04 17 -0.14 18 -0.15 19 0.71 2 -0.43 20 -0.15 21 0.28 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.4 4 -0.52 5 -0.23 6 -0.62 7 -0.85 8 0.01 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 7 donor 3 4 7 13 cation 6 4 8 9 11 13 14 rings 6 5 12 16 17 18 20 rings 6 5 6 8 9 10 12 rings 21 0 0 0 0 0 0 0 1 1