46496200 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 14 15 7 14 30 6 15 38 20 22 26 9 10 9 11 15 28 13 29 13 31 14 16 17 32 18 33 19 34 21 35 21 36 23 26 37 24 27 25 39 25 40 41 42 43 44 45 2 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 6 -1 4 26 42 20 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 37 38 39 40 41 42 43 44 45 -5.2371 1.2475 -3.6649 2.3719 6.0988 3.5674 -2.4348 -0.0267 -1.2376 -2.4213 -0.013 -6.0344 -1.2103 -4.96 1.2218 -7.2205 -5.8782 -8.2503 -6.9079 5.937 -8.094 7.3596 6.9712 8.4605 8.2541 4.5573 7.5442 -1.2542 -3.3047 -3.5507 0.9046 -1.1995 -7.3615 -4.9913 -9.1737 -6.7906 -8.8966 2.3586 6.8014 9.4566 9.0913 4.4162 7.9563 6.5903 8.223 1.8568 -1.1293 0.1154 0.6852 -1.0157 0.0513 0.8056 0.7729 0.0927 2.1987 2.1662 -0.3199 2.8791 0.6468 0.0301 0.0529 -1.6209 -0.8752 -2.549 0.2416 -2.1761 -1.5034 1.03 -0.7968 0.4935 0.7586 -2.8912 -0.9935 2.8198 -0.8905 2.7326 3.9637 1.0596 -1.9481 -0.5853 -3.5597 -2.8983 1.6167 2.0359 -1.2262 1.0798 1.7874 -3.537 -3.3202 -2.8904 0.049 0.9298 0.0922 0.0339 0.0985 0.088 0.223 0.4137 0.2849 0.2899 0.4807 -0.1456 0.4189 0.014 0.4786 -0.7781 0.3325 -0.9323 0.1782 -0.3712 -0.4541 0.0869 -0.8491 -0.37 -0.8451 -0.3511 0.604 0.2279 0.2504 0.0048 0.6095 0.4777 -1.1629 0.8666 -1.4254 0.5585 -0.5725 -0.3686 -1.218 -0.3619 -1.2117 -0.7322 -0.1779 0.9282 1.4627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C579C800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.3885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10447931676646565879 10050765 1 18051132497429224046 10066227 49 18335701594693399722 10076449 9 17846784030758974528 10162869 55 18187366546089239356 10299344 5 18412265029740029339 10411042 1 18341894134670779113 11135609 127 17969228997027174820 11315181 36 18334860528843814001 11386260 185 16877951568316985580 11497681 19 18334292046044113750 11524674 6 16200430277601891117 11672396 167 18190174595502421922 11963148 33 18341324543843700823 12082328 90 18411134714944696405 125118 31 9223228551315734582 1361 4 18341614750794502350 13631057 29 18412544293289066081 13673619 4 17632576063039430241 14178184 131 17988077928323948519 14202775 3 18201726099292626694 14931854 50 17968086539377457107 15198563 99 15936969627077376582 15461852 350 18410019814791931692 155225 1 11747206962820613319 15979999 66 18186800313732031845 16991971 28 18412543240837215049 1754908 1 15051728698802328638 1754911 235 17530962483965600231 1818759 1 18131075943269725694 18603816 31 17203038691118729639 18681886 176 18336542806481228569 19427546 20 18336265631379249797 20554085 129 12973878256309006212 21130935 74 18128537064633698346 21150785 3 17894348895080985044 21267235 1 18341332279859560993 21315763 28 18411419509809956516 21362857 166 18270974453758101758 232437 2 18411982482177009711 23389318 12 18336271223499840372 23522609 53 18124910960605267440 23559900 14 18334576884481838448 23576562 1 16298958700537294183 246663 6 17418378008003417421 249057 25 18261690202757752596 249057 3 16298391296396590943 2835820 83 18197777916230508023 3004659 81 18114738330727266481 306946 40 14562815512863897964 3633792 109 17312823766903960636 4169191 19 8718836375138826379 44802255 64 15068615012221370875 5219985 9 18060139851313896337 54039377 194 18337394946254058403 5470011 282 18113337544027828342 5758199 1 12247680473941881428 58083652 198 15482376604460513289 59682541 35 17703785934202659794 636775 72 8574449625478428159 636775 8 18342183283977996710 67123 10 18411138056919706796 9953998 17 12967130523863744789 9962374 69 17202752817572975589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.98 30.98 2.64 0.82 16.26 0.3 0.06 20.95 7.86 -1.27 -0.49 0.1 0.04 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.7 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 2 23 62 21 48 22 47 56 50 27 13 44 41 60 3 38 55 37 33 30 29 15 46 59 39 4 20 58 64 14 1 54 31 61 36 63 17 57 51 10 6 18 40 52 28 5 49 43 26 25 53 12 8 34 7 11 32 42 9 19 35 45 24 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 0.54 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.4 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 -0.15 26 0.3 27 0.14 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.37 40 0.15 41 0.15 42 0.06 5 -0.62 6 -0.51 7 0.12 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 17 18 19 21 rings 6 5 20 22 23 24 25 rings 6 7 8 9 10 11 13 rings 27 0 0 0 1 1 0 0 1 4