392789 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 36 37 8 7 7 7 7 6 6 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 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 16 18 19 19 20 20 21 21 21 22 22 23 14 17 8 12 15 17 5 17 35 10 7 9 11 12 13 9 10 24 21 16 25 26 18 27 15 19 20 18 28 29 22 30 23 31 32 33 34 23 36 37 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 5 -1 4 10 8 21 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 30 31 32 33 34 35 36 37 3.7692 -3.0726 2.6518 1.4759 0.2479 -3.6601 -4.6677 -2.134 -2.3698 -0.808 -3.9796 -4.3126 -5.969 4.6918 4.0045 -5.2763 2.6189 -6.2687 6.0758 4.7349 -0.6769 6.7896 6.1349 -1.5802 -3.2208 -5.0403 -6.7556 -5.5114 -7.2767 6.5724 4.2382 -1.6497 -0.1944 -0.0802 1.5939 7.8766 6.7223 -1.2916 -1.9158 0.6674 -1.4151 -0.8778 0.7491 -0.0878 -1.0859 0.233 -1.659 2.0745 -1.3988 0.4113 -0.293 0.9039 2.56 -0.606 1.7301 -0.4156 2.0914 -3.1605 0.7781 2.0079 0.8582 2.7406 -2.0957 -0.2231 3.587 2.1103 -1.3716 3.0496 -3.6294 -3.6495 -3.3135 -2.4157 0.7502 2.9155 0.1579 -0.4716 -0.0664 0.1954 0.0828 0.2211 -0.3015 0.0314 0.3883 0.1885 0.5583 -0.6253 -0.477 0.0297 -0.1075 0.3796 0.0871 -0.1369 0.0313 -0.2571 0.4712 -0.1189 -0.2603 0.7964 0.9632 -1.0321 -0.8791 0.6441 -0.2749 0.1412 -0.3675 0.6385 -0.3798 1.3754 0.3135 -0.1259 -0.375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005FE5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.6216 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186527596720027561 10050765 1 18410012121957917363 10411042 1 17834956752533025847 10595046 47 18411978091591811719 10730089 173 18343582932505424033 11089746 13 18410008862661970330 11578080 2 13613142997285495945 12107183 9 18263354794916827538 12236239 1 18334572447279110666 12596602 18 17603302674066884705 12633257 1 15213315131048833619 12760667 363 8286196137695343393 13073987 5 18334294301144998578 13167372 99 18409728457068910352 13690498 29 17702372039654295103 13785724 45 17832981642870336402 14257110 125 18409729547816465219 14556957 393 15267075795160103568 14931854 50 18131068186928378777 14933364 13 18410577292281543828 15183329 4 18341615902098204664 15196674 1 18410856568240280176 15419008 145 18115294567889832824 1577012 14 18409443678692753778 15778101 99 18411140234077774595 18608769 82 18339083804414133051 19427546 20 18340762728831686383 19611394 137 18042420182672316387 20281389 69 18114179709430843100 20511986 3 18337941350954011100 21033648 144 18040427777018426647 21298829 104 18337392630860984973 21421861 104 17749656404320940866 23559900 14 18130779122617856105 245318 6 17750815417381592220 2838139 119 18413385449342656812 3004659 81 18411700959628254064 335352 9 18409451367712972462 3472631 163 18413390912778200597 34797466 226 17703799144794257293 351380 3 10231754483095213645 4073 2 18113623434590115506 474 4 18259988141661871139 5104073 3 17967248711042468522 543368 44 18411417294260719109 59682541 35 18187378632100752617 59682541 52 17417259736623235430 5969126 39 18197494241845146959 59755656 520 17967248706441779459 6299153 45 18336825269822533546 6327066 14 18338794499727826989 6328613 192 18261118525815504844 636775 72 18341046441138802696 7808743 9 18410853265785112587 7970288 3 9439106651128029937 9981440 41 18335426776826321123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 18.8 2.77 0.69 11.22 0.31 0 -12.05 1.72 -1.69 -0.25 -0.29 0 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 5 16 17 7 4 3 19 12 14 10 18 15 11 9 8 13 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.28 10 0.3 11 -0.15 12 0.16 13 -0.15 14 0.14 15 0.23 16 -0.15 17 0.56 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.4 36 0.15 37 0.15 4 -0.44 5 -0.49 8 0.4 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 4 donor 1 5 acceptor 3 3 4 17 cation 5 1 3 14 15 17 rings 6 14 15 19 20 22 23 rings 6 2 6 7 8 9 12 rings 6 6 7 11 13 16 18 rings 23 0 0 0 1 0 1 0 1 2