69761717 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 8 8 8 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 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 19 6 16 5 32 16 5 6 7 8 9 11 12 10 13 10 20 21 14 22 15 23 24 25 26 18 27 18 28 17 19 29 30 31 33 34 35 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 34 35 -0.7893 2.4464 -1.2409 0.8066 2.1158 0.4817 -0.2154 3.1 1.466 2.7752 -0.4523 -0.9637 4.5074 -1.4377 -1.9488 -1.5969 -2.9735 -2.1859 -3.8944 1.2208 3.5297 0.1219 -0.7897 5.1514 4.933 4.5532 -1.6224 -2.531 -3.4014 -2.8693 -2.953 3.3863 -3.491 -4.8812 -4.0208 -1.3914 1.7561 -2.0158 0.2095 0.5052 -1.0726 1.2315 -0.481 -2.059 -1.7632 2.0514 1.397 -0.1858 3.0368 2.3825 -1.8742 -2.1915 3.2023 -2.738 -3.0599 -2.5434 1.9355 0.7701 -1.0656 0.6025 0.1156 3.6752 2.512 -1.2725 -2.932 3.9696 1.8176 -3.6599 -2.9588 -2.0151 0.9876 -0.6504 -1.2202 0.1659 -0.2139 0.6091 0.1012 -0.1505 0.6725 0.2928 1.2046 -1.0642 -0.5539 1.1425 -1.1264 -0.058 0.4805 -0.023 -0.596 1.0174 0.3482 2.1208 -1.9354 -0.4445 0.0759 -1.6057 2.0015 -2.034 0.8945 1.2803 -0.0715 -0.8791 -1.0278 -0.1777 -1.4089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04287AB500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18410577288139823751 11578080 2 17774988133410068817 116883 192 18341052934553938399 12788726 201 18408318895567495034 12954195 1 18269569273096043950 13132413 78 18051711115639911409 13134695 92 18053383490005446207 14178342 30 18337095775594811626 15210252 30 17677598938578202445 15309172 13 17831586370581383600 15490181 8 17766841619699967466 15906896 17 18057316193799889805 16945 1 18334849494123128232 17138139 8 17766515177249430373 17357779 13 18267288997490963063 20157964 124 16968576288533089205 20510252 161 18338797922494729104 20645476 183 18196085538940616300 21041028 32 18193012606326392387 21160774 45 18337674105562739209 21236236 1 18408326580059968150 21501502 16 18260829242313819658 21524375 3 17901673665662631312 221357 26 18191851518159013607 22289505 5 18190443043563404831 22620623 9 18199489708871409822 23419403 2 17180748334089107256 23558518 356 18261117370089071464 23559900 14 18198342841852281350 238 59 16814297287629887317 25147074 1 18113901499510505370 2748010 2 17976803600120570245 283562 15 18335986458356667386 3060560 45 17400075275412255135 350125 39 18336837480562456416 352729 6 18053379894669712290 6438718 38 17917707964538121239 68521 5 18410577313830434742 7164475 11 18410294701120095854 7364860 26 17621036894943763179 81228 2 18334300889397490176 84936 182 16904688637155681907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.4 5.54 4.13 1.1 3.68 0.17 0 -1.89 -1.14 -5.02 0.17 -0.39 0.29 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 11 27 10 22 16 9 28 13 25 14 21 23 17 12 4 20 29 7 24 26 2 5 15 19 3 18 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.66 17 0.06 18 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.45 5 0.08 6 0.08 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 19 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 8 9 10 rings 6 7 11 12 14 15 18 rings 19 0 0 0 0 0 0 0 1 3