51361505 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 9 9 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 6 10 12 8 14 28 8 15 12 24 7 8 26 9 11 10 13 16 27 18 17 29 15 19 20 17 30 31 23 32 21 33 22 34 22 35 36 25 37 25 38 39 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 6 2 7 8 26 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 -3.2473 -1.4095 1.6946 1.1415 -1.7903 -0.7035 -1.5164 0.694 -2.5299 -2.4726 -1.3767 -1.0643 -3.4243 2.8657 2.494 -2.2672 -3.2819 0.0104 4.178 3.4771 5.1435 4.8015 0.3626 -1.4185 -0.3604 -0.7907 -0.5964 1.5921 -4.2115 -2.1753 -3.964 0.5719 4.441 3.2213 6.1797 5.5741 1.1913 -2.0144 -0.1055 -0.758 -0.6979 0.8835 0.1803 -2.9219 0.3663 1.5852 0.4641 1.2605 -0.1778 2.8875 -2.0463 2.1965 0.8694 0.427 3.8544 3.5114 -2.4053 1.1957 0.2964 1.0599 0.6185 -3.7494 -4.2196 -4.6803 0.154 3.1591 1.1565 1.928 4.8836 4.2786 -1.7327 1.538 -0.046 1.3028 0.5229 -4.0737 -4.9052 -5.7335 1.3348 -0.1658 -1.2762 0.7584 0.5211 -0.9132 -0.5759 -0.4443 0.3192 0.5945 -1.0266 -0.2097 0.805 -0.5629 0.7037 -0.5497 0.3604 -1.0071 -0.9066 1.6991 0.0965 1.3768 -1.0579 0.4467 -0.3202 -1.9856 -1.7294 -2.2447 1.5 -0.8865 0.7169 -1.6404 -1.9009 2.6968 -0.1256 2.1354 -1.6803 1.0399 -0.3469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB6E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200894893121311945 10930396 42 17694462190977707440 1100329 8 17977394064099083771 11049842 53 18119554058523262100 11112241 14 17199068208211694842 11582403 64 16625974211903935656 12160290 23 18201434843424285358 12173636 292 18411412882601565980 12549972 3 17179153728960568425 12553582 1 17761774366167065086 12788726 201 18045508766184087970 13004483 165 18050277369272058411 13140716 1 18050566549356567138 133893 2 17474915789367562295 13540713 4 17611199156937336469 13681431 1 17120010954950774615 138480 1 17185596815026373406 14849402 71 17043743313943345153 14856354 85 16733277759646351520 15042514 8 18265338493580230787 15230672 131 18264778654428422110 18785283 64 17904487298532428145 20028762 73 18272092755814822031 20101258 96 17905617953363855712 20600515 1 17911536598607157887 21033648 29 18200580433218177152 21120745 212 17977674434878945828 21650355 55 18194962082948870215 21731228 192 18338510829183914864 21796203 349 17035316085966256378 22149856 69 17904230065686954785 22182313 1 17391646484542999773 23366157 5 17830736448314282079 23419403 2 16466677800310820068 23559900 14 17540268544842279645 23598288 3 18043261342562145878 23728640 28 18408880771667958682 283562 15 18342165675229202893 3091708 16 9413643082471771526 3298306 158 18126009261030381038 5265222 85 18339381720799790910 532947 4 17836641925304529510 5385378 56 17981611459437129409 57124632 79 17978790112547280969 6086070 43 16318645022536956613 79837 15 18410293583990697154 81228 2 18055059123898068255 90316 7 18051415363743704331 9862522 239 18337383864209416320 9981440 41 18337948966237209961 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 7.21 5.66 1.27 8.14 7 -0.15 -7.66 -2.42 -4.56 0.93 0.59 -0.13 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.4 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 8 6 10 13 5 9 11 3 4 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.54 11 -0.15 12 0.43 13 -0.15 14 -0.15 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 27 0.15 28 0.27 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.62 6 0.62 7 -0.14 8 0.01 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 donor 1 5 acceptor 3 3 4 8 cation 5 2 6 7 9 10 rings 5 3 4 8 14 15 rings 6 14 15 19 20 21 22 rings 6 5 12 18 23 24 25 rings 6 7 9 11 13 16 17 rings 25 1 0 1 0 0 0 0 1 1