20194346 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 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 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 17 17 17 18 18 18 15 4 5 24 6 18 30 8 9 10 12 13 11 14 17 11 15 12 20 13 21 19 22 23 16 25 16 26 27 28 29 31 32 33 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 -1 2 8 15 11 2 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 -2.5548 -0.0012 5.4739 -0.7796 1.3704 4.0957 -3.8171 -2.0031 2.1618 1.9415 -2.525 3.5244 3.3043 -4.727 -2.9579 -4.3588 -4.4003 6.2527 -1.8839 1.7286 1.3549 4.1301 3.7179 -0.3338 -5.7595 -5.0577 -4.8024 -5.2104 -3.6548 5.9684 6.1263 5.9972 7.3144 2.668 -0.4359 -0.2153 0.654 -0.3805 -0.2711 -1.1826 0.3736 -1.5195 0.8133 -0.9995 -1.4648 0.8679 -0.0665 1.5237 1.2114 -2.551 0.9748 -1.8665 -2.4559 1.719 -2.3594 1.8097 -1.2615 -0.2924 2.0283 -2.6581 -2.7289 -3.3407 -1.1017 1.4144 1.7206 0.7382 0.1944 0.674 -0.4996 0.5339 0.3804 -0.2052 -0.2575 0.2328 0.5288 -0.0605 0.0536 0.2359 -0.3535 -0.4251 0.0546 -0.2865 -0.4512 -0.3493 0.1471 0.8709 -0.1892 0.356 -0.7025 1.1583 -0.6764 -0.4172 -1.4645 0.2644 -0.3075 -0.4944 0.6456 -1.1087 -0.4736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134242A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.0482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18041276569845688045 10595046 47 18408603669373948566 10616163 171 18413106156610681399 10912923 1 18259982648314076458 11089746 13 12252178623556498166 12107183 9 17615966612851398610 12236239 1 18259983751688186938 13167823 11 18409446960058538290 13631057 29 18341330101826118059 13760787 19 18409728435167026843 14251718 22 18341614841172626278 14528608 73 18335144219807306796 14576447 43 18409726292141993290 15196674 1 18409729530531432274 17834072 33 18408886239551450052 17870717 6 18202011992787552759 1813 80 13973974220323058312 18681886 176 18341610464943804160 200 152 18413107272842664267 20300324 65 18410012139321253033 20645477 70 18337391514010894362 20871999 31 18411695491797464395 21054139 6 18334572494961893030 21267235 1 18337958982438319891 21426921 1 18412545401469534985 21709351 56 18260545649675314636 221490 88 18338801242040056355 2297311 6 18201726158513910333 23402539 116 18335417984663547838 23402655 69 18335420127910237608 23557571 272 18060424573159216801 23559900 14 18342448274981300353 300161 21 18187078438564522530 34797466 226 17846505854876465772 3545911 37 18408041801488639149 4214541 1 18410855430242907701 474 4 17530972397066610628 5104073 3 18409446955747403418 58051976 100 18413103961744580551 59755656 520 16588025710490421515 67856867 119 18335134345424694656 7062679 117 18411982485437995751 7495541 125 17417809591105131256 77779 3 18410573963703105359 9709674 26 18410017623789372331 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.62 13.06 2.09 0.72 9.41 0.04 0 0.12 2.89 -2.32 0.02 0.05 0.05 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 740.418 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 18 17 13 19 15 7 6 5 9 8 16 1 3 4 12 10 14 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.56 16 -0.14 17 0.14 18 0.37 19 0.15 2 -0.46 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 3 -0.87 30 0.4 4 -0.49 5 0.1 6 0.1 7 -0.14 8 0.44 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 5 6 9 10 12 13 rings 6 7 8 11 14 15 16 rings 18 0 0 0 1 1 0 0 1 5