68353013 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 16 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 17 17 18 19 19 20 20 21 21 22 23 23 23 16 17 6 10 12 23 7 32 33 16 18 7 8 24 9 25 26 27 28 29 30 31 12 13 14 15 16 14 15 34 35 36 18 19 20 21 37 22 38 22 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 2 7 8 24 3 1 7 4 6 9 25 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 2.6427 -3.6616 -2.1491 -6.6014 2.7434 -4.3826 -5.7179 -4.5163 -5.5492 -2.297 0.4854 -1.5405 -1.6623 -0.1493 -0.2711 1.9241 4.2023 4.0539 5.4661 5.213 6.5968 6.4742 -1.3036 -3.8319 -6.2157 -5.1601 -3.5361 -4.9176 -5.1092 -6.514 -4.8966 -7.4797 -6.8453 -2.2333 0.4802 0.1603 5.5694 5.1287 7.5845 7.365 -1.9545 -0.7475 -0.6493 -1.6905 0.0821 2.4058 -0.0131 0.7851 -0.599 -1.1234 0.3571 -2.0414 0.0218 -0.1284 1.1879 -1.2194 1.1128 -1.2945 -0.2066 -0.9722 0.3614 -1.5473 1.1449 -0.7501 0.5787 3.5483 -1.4796 -1.7005 -0.0635 0.5584 1.3286 -1.5126 -2.4504 -2.8856 -0.3766 0.519 -2.1364 1.9913 -2.2881 -2.5841 2.1841 -1.1758 1.1835 4.4286 3.5424 3.6603 -0.3921 0.3393 0.1072 0.2316 0.3244 -0.6882 -0.1238 -1.8685 1.088 0.2712 0.134 0.1546 0.3192 0.0861 0.2504 0.0631 -0.235 0.1578 -0.4444 0.3472 -0.2501 0.1405 -0.0125 -1.0445 -0.9132 -2.6471 -2.3148 -1.5606 1.9407 1.408 0.8412 0.5998 -0.6023 0.4371 -0.0095 0.325 -0.7494 0.6522 -0.4068 0.2868 -0.0346 -0.9562 0.8588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412FBF500000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.7537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339071697191164368 10050765 1 18122627149871842578 10670039 82 18262534611066769156 11089746 13 14779547898402739382 11405975 8 8069730906783851844 11524674 6 15769774667331540807 11963148 33 18411131467913581870 12107183 9 17543063490646605338 12166972 35 17676210199146296140 12403259 415 17846487124334034712 12516196 113 18412262865345583057 12788726 201 18335976485036138745 12916748 109 18410293601819165770 13073987 5 18339920412529744106 13288520 33 18413108364407799119 13533116 47 17676478407538923730 13862211 1 18412544344796927287 1420 363 18411704296063910594 14840074 17 17917709123609605511 14856354 85 15626223546090357077 15142383 8 12823301174056084202 15196674 1 18340769235316515368 16087824 20 18265615374314143373 17492 89 18197216941165015782 18335252 98 18335708290288633162 19489759 90 16732980929676169495 200 152 17846778498935945186 20645477 70 17775008934807484654 21150785 3 17240489121811223206 21236236 1 18271246028249566681 21267235 1 18341620304582250694 21623969 137 18272941539293201615 21792961 116 18187075119214335327 220451 1 16272210794978981990 221357 26 18343864403503782528 2297311 6 18411706478049526932 23198884 109 15357695284294638959 23352939 185 18131072653293291264 23402539 116 18342174453794157269 23522609 53 17773060698027672608 23559900 14 18339354275025092304 23569914 152 17188104818398246295 283562 15 18337391539680043041 3004659 81 18040715896135054796 335352 9 18410008845946318621 350125 39 18343584031901267328 3545911 37 18408322203040140846 4073 2 18260554458332037474 4214541 1 18340207384938213776 4325135 7 17775567537467693822 4463277 17 18413671309850001401 5104073 3 18271241604596399474 5283173 99 18114453470899751437 542803 24 13758354475372894842 59755656 215 18335139782489495906 59755656 520 17095518530378872835 7495541 125 17418367009203978850 9709674 26 18269845229092851278 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 16.66 2.32 0.89 3.9 1.8 -0.25 -5.25 -0.66 -1.19 0.17 -0.99 -0.1 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.473 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 7 45 34 52 43 50 38 44 37 33 22 31 48 1 41 10 19 24 32 14 15 42 47 25 40 5 11 35 49 23 28 3 20 51 29 27 46 8 36 17 18 9 26 16 13 30 6 39 21 2 12 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.08 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 5 -0.57 6 0.28 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 16 17 18 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 23 2 1 1 0 0 0 0 1 1