13764 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 19 20 10 15 18 29 14 8 8 7 14 28 20 15 11 12 14 13 20 16 21 17 22 19 23 19 18 25 18 26 24 27 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 7 -1 6 20 10 27 3 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 -3.6028 7.0367 1.951 -7.0854 -5.7608 0.9081 -0.3278 -5.9229 3.3323 -2.7057 4.4342 3.4751 -3.246 2.0344 -4.8082 5.6791 4.7199 5.8219 -4.6429 -1.2903 4.3431 2.6501 -2.7372 -5.4265 6.5297 4.8269 -1.1042 0.962 7.6833 0.6865 1.4962 -2.2601 0.3979 2.1482 -0.1971 -0.7494 0.8975 -0.3679 -0.299 -1.0535 0.9443 -1.5238 -1.021 0.0611 -0.4271 1.5708 0.8851 -1.2991 0.1104 -2.0749 1.5036 -2.4728 -2.0415 -0.9718 2.591 1.1967 0.8101 0.8767 0.0665 0.1319 -0.1846 0.0779 0.2186 -0.0594 -0.0952 0.1098 -0.0459 -0.0298 0.465 -0.4969 -0.1312 -0.1084 0.025 0.5249 -0.4369 0.074 -0.096 -0.0094 0.8255 -0.928 -0.2201 -0.1526 0.9259 -0.7955 0.0836 0.0532 0.5118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000035C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260554424588853771 10354089 29 18186238446763307108 10366900 7 14476962276843031023 10595046 47 18412260627878904187 10688039 33 17167858647782016452 11315181 36 18187364376634908407 11646440 116 15213020440310248748 117890 112 18410575080368111618 12107183 9 17688587160974236898 12236239 1 18413386549155029830 125118 31 18040436555900041813 12616971 3 15357704118926738127 13167372 99 18409729517509393456 13668630 136 7853581223004517208 13685833 64 8214145153311241148 13785724 45 17833545700909482730 14251764 18 18411982473286102379 14528608 73 18342457075384659246 14933364 13 18410295813015153608 15048467 5 18412262839475584865 15348495 7 16515976963642160409 15475509 35 15864895558061774528 20281389 69 18260266322319628901 21150785 3 16272205306332433437 21315763 28 18410291398200405371 220451 1 17312821580771193794 221357 26 10952051143289666498 23081809 10 18341604923576603918 23402539 116 18335134314842673271 23536379 177 18407759231100005043 23559900 14 18271799172755637289 29717793 49 17846222124994244190 300161 21 18409164403092772071 34797466 226 17632587079551169509 351380 3 8214145144473471080 3545911 37 18411982451357604775 4073 2 18040722506142971650 5104073 3 18186802495400461250 542803 24 18334856125500067626 59682541 52 17489043591337297308 67856867 119 18262240056875515564 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.3 19.25 1.74 0.64 6.48 0.04 0 8.02 -1.59 0.03 0.04 -0.26 0 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 791.432 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 6 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.28 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.22 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.47 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.06 28 0.37 29 0.45 3 -0.57 4 -0.52 5 -0.52 6 -0.37 7 -0.51 8 0.96 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 10 13 15 19 rings 6 9 11 12 16 17 18 rings 20 0 0 0 1 0 1 0 1 5