21679806 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 8 8 8 8 8 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 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 19 20 6 10 8 17 7 30 13 19 19 7 11 12 8 21 9 22 10 13 14 23 24 25 26 27 28 15 16 29 16 18 31 32 33 34 20 35 20 36 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 7 3 6 8 21 1 1 8 2 9 7 22 2 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 -2.2127 -0.7735 -2.4581 1.9779 3.9838 -2.9636 -2.3463 -0.8697 -0.1437 -0.8468 -3.0741 -4.3768 1.2595 -0.1604 1.955 1.2347 -1.0296 3.4081 3.3671 4.0692 -2.9528 -0.3828 -3.576 -2.0942 -3.6405 -4.8321 -5.0334 -4.3511 -0.7111 -2.1509 1.7441 -0.803 -2.0774 -0.3795 3.9453 5.1532 1.4615 -1.9334 -0.7097 -1.0016 -2.1053 0.248 -0.9342 -1.1515 0.1585 1.3627 -0.0285 0.552 0.2133 2.5769 1.414 2.6033 -3.3048 1.3921 -1.0499 0.2368 -1.8217 -1.6804 0.8031 -0.1156 -0.9443 1.3796 -0.3204 0.876 3.5113 -1.5148 3.5581 -3.8642 -3.4919 -3.6855 2.3281 0.2156 0.0131 -0.9188 2.0134 0.1687 0.2322 -0.1767 0.6037 0.2697 0.1008 -0.0151 -1.6863 0.3523 0.0621 -0.14 -0.0746 -0.1731 -0.6574 -0.107 0.1397 -0.0069 0.403 1.1013 -2.1953 -2.1652 -1.8842 -0.2048 0.2713 1.3987 -0.2179 2.4641 -0.2764 -1.57 -0.4137 0.1369 -0.2139 -0.0307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014ACEBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18131343120790580575 10616163 171 18268151044708970062 10922523 26 18114177592112251508 10967382 1 18410573989789303332 11132069 177 18340198713251530736 11578080 2 17487868229791248761 11680986 33 18335140946398830841 12236239 1 17847058883613461317 12507560 14 18343302539486055473 12553582 1 18411983585413619780 12592029 89 18342462491644777227 12788726 201 17845670165393278328 13140716 1 18051691341484153168 13296908 3 18260552246644763194 13464514 151 17610599948495086445 14115302 16 17531259347841611692 14178342 30 18053085513653660128 14790565 3 18339935813460359520 15196674 1 18409448055248727545 15309172 13 18341903986771127547 15442244 35 18412261769880931196 16752209 62 18266168440465258116 16945 1 18267866257927507980 18186145 218 17530962466933345784 19591789 44 18338797810277082886 19930381 70 18338795594269565767 200 152 18202277004906794973 20028762 73 18131068281855776175 20645477 70 18410011022698464326 20739085 24 18193301627197119297 20905425 154 17619912760057632254 21267235 1 18337400361484722962 21501502 16 18050286165317542908 23184049 59 18412832373613767097 2334 1 18338798910026184900 23402539 116 18272358737868367940 23463225 33 18409732846203837404 23493267 7 17530956952264279841 23559900 14 18335415743397559464 25 1 18044076987602450685 2748010 2 18337954472179437716 335352 9 18120936109625795748 34934 24 18337949090901712488 5104073 3 18409167727075700216 69090 78 18411695504386889143 6992083 37 18341621459221409281 7364860 26 18340204214999466576 74978 22 18269271442329955828 7832392 63 18340204219151365854 8809292 202 18113343006835922960 90525 40 18342178821622897054 9709674 26 18334579070165933058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 6.75 2.86 1 1.92 0.85 -0.06 0.6 -0.27 0.65 0.45 -0.98 0.23 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.7 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 23 1 -0.36 10 0.08 13 0.08 14 -0.15 15 0.03 16 -0.15 17 0.28 18 -0.18 19 0.71 2 -0.56 20 -0.14 29 0.15 3 -0.68 30 0.4 31 0.15 35 0.15 36 0.15 4 -0.23 5 -0.57 6 0.28 7 0.28 8 0.42 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 3 6 11 12 hydrophobe 6 1 6 7 8 9 10 rings 6 4 13 15 18 19 20 rings 6 9 10 13 14 15 16 rings 20 2 2 0 0 0 0 0 1 1