51744992 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 56 57 58 59 60 61 62 63 64 65 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 30 31 31 33 33 33 10 18 29 13 32 33 7 9 13 10 14 38 8 10 34 11 12 18 35 36 15 20 19 37 21 16 39 40 17 41 22 42 43 19 23 24 44 45 46 47 25 26 27 48 49 50 51 52 28 53 30 54 31 55 56 57 58 29 59 60 32 61 32 62 63 64 65 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 7 5 10 8 34 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -0.3668 1.9909 -0.8544 -5.5277 0.1944 -1.3755 0.0904 1.4346 1.4557 -0.5692 1.9349 2.1776 -0.8599 -2.0761 3.1783 -1.246 3.9215 2.4751 3.4209 1.1569 -2.0821 -0.8724 5.2512 3.8492 -2.204 -3.1184 -0.0976 4.234 3.0676 -3.3617 -4.2762 -4.3978 -6.5474 -0.5716 1.8287 1.2451 1.8401 -1.4688 -2.3523 -3.0002 3.572 -0.3306 -1.8181 3.9921 0.6841 0.3815 1.8022 -1.7799 -0.2605 5.4915 5.2653 6.0328 4.4943 -1.409 -3.034 -0.6905 0.1593 0.8324 5.2359 2.845 -3.4516 -5.0412 -6.9473 -6.2023 -7.3716 1.2622 -2.8646 -3.0925 -0.8912 -1.0999 2.0439 0.1174 0.5742 -1.3123 1.1766 0.1015 1.4819 -2.0339 3.1566 0.5366 4.4359 1.4442 -2.0074 1.9168 -0.8699 -1.7356 4.8829 1.9088 -1.9659 -2.1714 -1.0162 6.1914 -2.8545 -3.3759 -1.8876 -0.7324 -1.168 -0.1516 -0.0268 -0.3977 -1.9916 1.8764 1.9054 2.9066 3.2942 0.1698 4.286 5.2298 2.6215 -1.6533 -0.3392 -1.3782 5.0106 4.1183 2.905 1.9779 1.2122 -1.369 -2.7423 -0.6738 6.9927 6.4933 6.0884 -3.0849 -4.082 -2.2314 -0.1692 -0.7034 0.8507 -0.0219 2.4084 0.0114 1.7765 -1.7693 1.0903 0.4662 0.3237 -0.1935 1.8037 1.1987 -1.4067 0.5613 1.1495 1.0452 -1.8652 1.0347 -1.1103 0.9481 0.1028 -2.2324 0.386 -0.3805 -1.6003 0.9011 -0.9335 0.9813 -0.363 -0.1311 -0.641 -1.6577 0.2572 -1.0623 -1.0992 -0.5341 2.269 2.6402 1.5133 -0.5357 2.0753 0.4738 -2.8101 1.6206 1.5297 0.7015 -1.6421 -2.7951 -2.9579 -0.9819 -0.8726 -1.2134 -2.6933 -1.2812 1.5297 -1.4049 2.0096 0.0892 -1.3832 0.2053 -0.463 -1.4275 -2.6845 0.7805 -0.2418 -0.8235 -1.8084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031590E000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18121246228272446217 10190206 1 18338816575733355692 10675989 125 18335978701260296937 10930396 42 17767938168892970192 1100329 8 17903089841382580050 12160290 23 17912672123488310009 12293681 160 18262240031189945345 12788726 201 18342747299199475121 133893 2 17676500423646497882 13642711 20 18122613114103570044 13757389 114 17475806355695766262 13911987 19 17974025130127369124 14068700 675 18265880398405060802 15183329 4 17632580453497800055 15210252 30 18263074582217500141 15420108 30 17111837172619893081 15664445 248 18268706284785034445 18365409 1 17692515729301581237 2132832 1 18335698287451699224 22393880 68 17915456322947714415 23419403 2 17470669652003546066 23559900 14 18190752023594678420 266924 87 18337401508304352932 3298306 158 16970837468059048029 3388396 114 18337684082845829356 4066623 53 18270098138294973525 513532 50 17702368732006912143 5895379 119 18126290735832693062 7164475 11 18341047406756422148 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.69 9.27 6.09 1.94 7.02 10.46 0.18 -3.89 5.34 -0.64 -0.62 0.07 -0.39 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 3 18 8 27 21 29 53 59 69 52 97 56 47 62 65 81 45 68 91 92 64 94 78 55 26 38 89 34 40 31 36 17 2 99 63 41 19 85 86 20 51 42 79 15 5 43 58 44 72 80 4 37 90 6 22 7 28 61 82 13 33 76 24 98 48 66 96 10 9 39 57 67 35 84 83 49 70 75 93 32 54 46 88 25 11 14 87 23 77 73 1 12 30 95 71 74 50 60 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 18 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 17 19 rings 33 1 1 0 0 0 0 0 1 2