16194379 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 48 49 50 51 52 53 54 55 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 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 32 34 34 34 13 21 32 23 51 33 55 33 9 13 15 8 11 36 14 10 12 35 11 14 13 16 17 18 19 20 21 37 22 38 24 25 26 39 27 40 23 23 41 29 42 30 43 28 44 28 45 33 31 46 31 47 48 34 49 50 52 53 54 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 6 10 12 35 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -1.8193 1.1616 1.3129 -6.3601 -7.3126 -1.237 1.3682 2.6035 0.0394 1.0235 0.4097 0.3748 -1.005 2.3776 -2.4926 0.6154 0.4523 3.463 -3.5379 -2.7103 0.9309 0.7678 1.0069 3.2412 4.7337 -4.7958 -3.9683 -5.011 4.2939 5.7864 5.5664 2.2362 -6.3221 2.8066 0.0296 1.2803 0.5465 0.2578 -3.4043 -1.9284 0.8221 2.2719 4.934 -5.593 -4.093 4.1239 6.777 6.3861 1.8558 3.0291 1.4491 3.6283 2.0332 3.1759 -7.2481 3.5943 -3.9074 -3.5779 -1.6827 -0.6201 1.4988 3.8487 3.4057 0.8101 1.8565 2.943 -0.3472 2.7951 2.1825 0.9241 -1.6032 -0.186 1.3803 1.2445 0.0247 -2.6897 -1.2723 -2.5241 0.4774 1.5079 0.6683 -0.5516 -0.2298 -0.3004 0.7299 -0.1743 -3.9957 -0.8317 -5.3976 0.6102 4.7703 -1.7334 0.7663 1.9062 -0.2409 -1.1381 0.3704 2.1975 0.9248 -1.2437 -1.0011 0.8264 -0.7796 -3.7741 -3.2776 -4.3623 -5.5039 -6.1351 -5.6372 -2.0836 -0.9766 -0.1218 -2.8772 1.7951 0.0259 0.0194 -0.7389 -0.3939 0.4348 0.0885 -0.4553 -0.4346 -0.5407 0.1186 0.1966 0.1291 -1.8208 0.6156 -0.672 1.2422 -0.6869 -2.6368 -2.0699 1.6538 0.0576 -0.4955 1.4186 0.5497 2.136 0.5398 1.579 0.8117 0.7333 0.7757 1.5099 -1.1497 1.2065 -2.3055 -1.5217 1.9468 -3.7137 2.1302 -0.7589 -1.1885 2.2467 2.9482 0.105 1.9547 1.8147 0.5676 -2.3176 1.4894 1.0146 -0.227 1.91 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F71B4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.7009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16394076596509498167 10906281 52 18335424504630495341 11115154 58 16332972259814195166 11445158 3 17895185662575312460 11488393 25 17915182321541165782 11578080 2 17026832936860735148 11607047 141 15624572006869378527 117089 54 18191866717837530986 11719270 70 18341049705197032299 11963148 33 18334566975808014675 12422481 6 18201994413249026580 12788726 201 17336176543274185390 13140716 1 18268707401608056065 13383668 40 18264488378577567621 13692114 37 17630600335645514503 15274700 242 17971442283572931872 15420108 30 17989200447737639807 15775530 1 18049445846403071997 15815584 197 18339918208319952214 15849732 13 18410291458662653172 16114785 44 17624961022000149978 16728300 4 17896858994787138562 1979834 28 18273221910721123857 20028762 73 18200592634839989007 20771845 140 17560806575887440687 20775438 99 17618477923475215381 21033648 29 17915432018155522480 21304304 249 18334012813061528099 2260408 40 18057628532986564035 22956985 138 18192432961782915338 23559900 14 17831288403104056794 255183 313 18057015056953515298 3178227 256 18339927111840417201 4340502 62 16773804726921358061 465052 167 18261394489542040056 469060 322 18051090862010988574 5265222 85 18340193122042530954 563151 248 16917065589776854292 57527452 28 18201721760936807298 59755656 215 18408606967877105399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.41 11.93 5.32 1.92 15.55 4.65 -0.85 1.46 7.35 -5.22 -1.31 -0.74 1.49 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1470.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 3 6 9 4 2 8 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 -0.18 11 -0.24 12 -0.14 13 0.71 14 0.23 15 0.12 16 -0.15 17 -0.15 18 0.05 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 0.28 33 0.63 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 51 0.45 55 0.5 6 -0.48 7 0.3 8 -0.71 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 4 5 33 anion 5 6 9 10 11 13 rings 5 7 8 10 11 14 rings 6 12 16 17 21 22 23 rings 6 15 19 20 26 27 28 rings 6 18 24 25 29 30 31 rings 34 1 0 1 0 0 0 0 1 12