44825310 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 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 7 7 7 6 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 1 1 1 1 1 2 -1 1 1 1 1 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 22 22 23 23 25 25 26 26 27 2 3 7 14 24 28 47 28 10 11 12 13 15 19 24 44 12 29 30 13 31 32 33 34 35 36 17 18 22 23 17 19 20 37 21 38 21 24 39 40 41 25 42 26 43 27 45 27 46 28 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 -2.3826 -2.602 -2.7796 -5.6748 6.9284 7.9239 -0.7372 1.7637 -4.939 -0.3878 -0.1459 1.129 1.3744 -3.1456 3.0395 -4.1252 -3.5313 -3.3576 -4.3295 -4.6338 -3.9587 4.1111 3.239 -5.1606 5.3823 4.5102 5.5819 6.9076 -0.7572 -0.8251 -0.5248 -0.402 1.51 1.3652 1.7765 1.7712 -3.3757 -3.0544 -3.8281 -5.4554 -4.1225 3.995 2.4136 -5.1853 6.2051 4.6205 7.8267 -2.6748 -3.645 -2.9498 4.1327 2.7 0.8597 -2.1984 -0.8858 2.4198 -1.079 -1.9834 -0.9937 -1.9057 -1.1614 -0.3144 0.9397 -0.2331 -0.9054 1.1814 2.0988 0.2829 -1.0533 0.995 3.043 -0.4827 1.5654 0.8266 1.4208 -0.128 -1.2463 -1.0516 -2.811 -1.8907 -0.1365 -1.6691 -2.8819 -0.4114 -1.6261 2.5894 1.8031 0.4835 -2.0801 1.5915 2.8086 -1.0759 2.5886 3.0913 -0.3881 0.6627 -1.7521 -0.3527 -0.3242 0.5641 -0.3737 -0.1164 1.0799 -1.2938 0.9771 -1.4377 0.8641 0.1053 -0.0523 -0.4433 -0.8673 1.4731 0.9128 -1.2399 1.8926 0.4492 -0.4897 -0.1533 0.513 -0.4258 0.0754 0.141 -0.8958 -2.2831 1.4105 1.6457 -1.9426 -2.0783 1.8569 0.5576 -1.9256 2.2281 -1.7917 -1.8972 2.945 0.7845 -0.8699 1.9825 0.9037 -0.774 -0.2758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABFADE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.97 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 17274830180986735982 10554248 39 15625958560205667892 11101153 10 17979353388917957140 11135609 201 18271534079301139073 11370993 144 18187082810804806862 11963148 33 10591226616713014124 12107183 9 18191013513756726066 12422481 6 17240483559454002854 12895837 130 18410013251691746789 13073987 5 18334293219150967058 13103583 49 12613330702843417709 13167372 99 18336826485772862592 14202776 33 17985828370276528086 14251764 30 9151162156214603432 14251764 75 18196942063463664025 14294032 229 18131069351470976127 14790565 3 18192716863790188060 14950920 106 15647632145389863925 14951699 99 18187937174742799916 15021287 119 17095521842346699500 15064981 113 16916222140210707580 15183329 4 13470691430236711268 15510800 12 11097850770299713793 15803439 3 16630233719844491197 16110190 28 18186524315001640308 16120349 189 18336260133762452549 16992828 155 18335413556837889093 17780758 139 12612746904802276191 18927931 339 11530474536717501275 19438510 23 18189056413097402905 19958102 18 12967122813918004924 20775438 99 9578666511217502789 20982279 24 14708027889344553864 21033648 29 18263658285605110197 21054139 6 11095889268090228228 21130935 74 18262509412757640842 21302155 148 18335148595735845092 21307412 95 11455301997260775333 21401589 2 18340496573723381899 21756936 100 18412260653406088967 23559900 14 17774730740801296366 23569914 2 17270556388349705936 270888 7 18339359639813895005 2748736 6 18339635642416909736 2838139 119 18343297102500641924 4015057 19 12679177276077182858 4144715 1 18335993046889688610 4169191 19 17751637896083739804 44802255 64 17489028292420988046 474113 269 11459012904939224369 484985 159 9007061266944387789 5104073 3 17821441357597298426 5372103 7 17897427417004305237 57724786 102 18124881149194047875 6034566 193 18129384805146694553 6086070 43 16917056777242810922 6327066 14 18339638941573960541 6328613 192 18410854387188522376 636775 72 18194960971465762864 7226269 152 18272936024776395600 7808743 9 18411979152812211019 9981440 41 18261962830544295579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.79 17.57 3.91 1.34 26 0.89 0.04 18.08 2.09 -5.8 -0.44 -1.5 -0.36 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.7 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 44 12 11 10 23 38 27 45 5 7 29 26 19 14 42 17 34 33 47 16 43 9 13 40 22 36 41 15 2 18 24 39 28 46 32 21 30 35 6 4 37 20 8 3 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.45 10 0.36 11 0.36 12 0.37 13 0.37 14 -0.01 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 0.12 2 -0.65 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 0.09 28 0.63 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.5 5 -0.65 6 -0.57 7 -0.85 8 -0.84 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 5 6 28 anion 5 9 16 19 20 24 rings 6 14 16 17 18 19 21 rings 6 15 22 23 25 26 27 rings 6 7 8 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 3