721040 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 8 7 7 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 4 8 5 8 16 31 32 5 6 9 10 12 9 10 13 11 19 20 14 15 21 22 23 24 25 26 16 27 17 28 18 18 29 30 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 31 32 0.3068 0.2118 -5.0176 1.5871 1.5251 2.7631 3.9293 -0.4537 2.721 3.9472 -1.8735 2.798 5.2201 -2.7543 -2.3822 -4.1324 -3.7603 -4.6355 2.7045 4.9023 3.318 3.3194 1.7911 5.5884 5.9782 5.1017 -2.3729 -1.7339 -4.1524 -5.7074 -4.654 -6.0168 1.0189 -1.2456 -1.8591 0.544 -0.8417 1.2838 -0.8616 -0.1116 -1.5737 0.5386 0.1092 2.7713 -1.6126 -0.976 1.4111 -0.7612 1.626 0.5399 -2.6589 1.0617 3.1381 3.1381 3.2008 -1.725 -1.0895 -2.6089 -1.9954 2.2839 2.6389 0.7205 -2.8028 -1.7035 0.0001 0.0003 -0.0005 -0.0002 0.0001 -0.0004 0.0002 -0.0002 0.0003 -0.0002 -0.0001 -0.0003 0.0002 -0.0004 0.0003 -0.0001 0.0005 0.0004 -0.0012 -0.0022 0.8905 -0.8904 -0.0012 -1.0243 0.593 0.4398 -0.0007 0.0005 0.0008 0.0006 -0.0002 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B009000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.9695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17385726880803695328 10608611 8 18408882932242411997 10616163 171 18413108377082477663 11405975 8 18411420583746719321 11471102 20 18410291402584926580 11615757 297 18131639997177201281 11806522 49 18408323293476433454 12107183 9 17689716363826961683 12236239 1 17917710192840118651 12403259 226 18408879629275651748 12507557 5 18412543180459811720 12916754 54 18411139151767076113 13167823 11 18411697699157641783 13288520 33 18411420566282026206 13675066 3 18060411404926189162 13862211 1 18336262345807980458 14341114 176 18410862048766470401 15196674 1 18410856568261561061 15442244 35 18339362950816786512 15536298 74 18413107277390949456 15788980 27 18260551104030565979 17492 89 18411419531295680231 17802600 8 18408601439843063692 17834072 33 18411138056181144079 17844677 252 18411989056906750657 18186145 218 17894343376079612621 18681886 176 18343577452401610578 19050596 39 18411984650375676553 200 152 18201998828712725163 20645477 56 18042403539748195669 20645477 70 18412546513644603230 21065198 57 18410012126430998385 21267235 1 18410864252253602123 21452121 103 18342165713926347288 21709351 56 18410848841652144005 221490 88 18336834177125632722 23402539 116 18410006616072399327 23402655 69 18412825772127889348 23559900 14 18412256212193282857 2871803 45 18260541247444780811 29717793 49 18131066031012331143 312423 11 18340502130725533057 3286 77 18407759244306764308 335352 9 18338798892883141949 350125 39 18410858762984749997 351380 180 18409165515103998027 3545911 37 18410012092314022053 42 15 18409731742075313566 4214541 1 18410856530034103809 474 4 17677616543390847700 4990 188 18272377438493662830 5104073 3 18411702097319970961 5281201 14 18409168817992091980 633830 44 17821727251588486033 67856867 119 18339918324659095720 7364860 26 18341331184521711032 77779 3 18410856564198617901 9709674 26 18410300219879050275 9981440 41 17689429812605868632 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 10.75 2.19 0.6 3.16 0.8 0 -2.79 0 -0.89 0 -0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 788.31 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.4 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 26 1 -0.28 10 -0.15 11 0.05 12 0.14 13 0.14 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.4 32 0.4 4 0.14 5 0.23 6 -0.14 7 -0.14 8 0.43 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 cation 1 3 donor 5 1 2 4 5 8 rings 6 11 14 15 16 17 18 rings 6 4 5 6 7 9 10 rings 18 0 0 0 0 0 0 0 1 1