56926173 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 66 67 68 69 70 71 72 8 8 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 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 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 20 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 11 19 26 17 21 9 14 40 11 15 20 13 17 50 21 25 59 10 11 37 12 38 39 18 41 42 16 21 43 19 44 45 17 46 47 22 48 49 51 52 53 54 55 56 57 58 23 24 29 60 30 61 28 62 63 27 33 31 34 31 64 32 65 32 66 67 68 35 69 36 70 36 71 72 2 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 9 5 10 11 37 1 1 13 7 21 16 43 2 1 28 25 64 31 67 27 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 66 67 68 69 70 71 72 0.8765 2.9529 -0.8894 -0.8137 1.89 -0.7192 -2.0835 -1.1771 1.7221 3.0116 0.5983 2.9572 -2.3884 2.7836 -1.1185 -3.7965 -1.3461 4.2464 2.6188 -1.8104 -1.3637 -4.8352 -5.401 -5.2314 -0.2968 3.6222 3.0153 1.1226 -6.3632 -6.1935 1.5899 -6.7594 4.9546 3.7904 5.7079 5.127 1.4117 3.8759 3.22 2.2266 2.1178 2.7992 -2.2646 2.5545 3.8261 -2.0409 -0.3659 -4.016 -3.8974 -2.3504 5.1063 4.1924 4.4227 1.5788 3.2621 -2.5386 -1.4583 -2.2916 -1.6743 -5.1015 -4.796 -0.6935 -0.3223 1.8246 -6.8036 -6.5016 0.9218 -7.5084 5.4105 3.361 6.7438 5.7096 4.5855 -0.6631 0.8087 -1.6079 1.9016 3.4753 0.3156 -3.1612 3.3132 4.1125 3.8468 5.4468 -1.0694 1.1805 2.511 -1.4373 1.1403 6.2293 -0.3263 4.0112 -1.9427 -0.9599 0.3069 -1.7847 -4.1934 -1.8573 -3.1033 -4.0436 0.7488 -1.3429 -3.2095 -0.0761 -1.7776 -4.2618 -2.9375 -4.1785 3.4178 3.5705 4.2675 1.8065 6.0507 5.2825 -1.2104 1.4189 1.447 2.8706 2.4096 -1.0352 -2.526 0.6592 5.6741 7.1846 6.4404 -0.6133 -0.8472 4.4905 4.7497 3.1911 -3.3517 0.9593 -2.7726 -5.1602 -4.1606 -4.6905 1.7352 -1.9848 -2.5377 0.268 -0.8114 -5.2498 -2.8744 -5.0857 -1.4737 -0.6143 -0.8944 2.4712 0.0336 -0.2156 1.0346 0.7836 0.3783 0.163 -0.5222 0.8954 0.7108 0.9381 0.8156 1.1544 0.1968 0.7022 0.7386 -1.0268 1.4238 0.1739 0.3185 -0.8787 1.2963 -0.7103 -0.4699 0.831 -0.5897 -1.7869 -0.1128 -1.6423 -1.1325 -0.6498 -1.2914 -1.0485 1.4234 0.5622 -0.9029 -0.9243 0.5333 1.9678 -0.3705 1.9829 0.7365 1.2855 1.5985 2.1528 1.2597 1.9529 1.0904 1.2337 -0.3574 0.9304 1.4604 -0.3658 -1.7511 -1.5671 -0.0816 1.1344 -1.0034 0.9714 2.3909 1.3554 -0.4773 -2.6071 -0.6434 -2.3496 -1.3328 -0.4973 -1.611 -1.181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03649FDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17906465663811873066 10653451 467 18342727551915619496 10675989 125 18410006663560308353 11170278 133 16743663514217077605 11513181 2 18266170811545785669 11621639 179 17536298251900387173 12788726 201 17972602087118853739 1361 2 18339636853934868387 13773456 30 18122900103686010232 14068700 675 17988079976437168730 14681490 219 18264772051961011231 14725015 67 18264475218566106082 15276724 80 17831585276240013559 15324884 4 17897463893127204595 15326921 28 17478600674130054960 15351339 4 17826792538570738763 15400415 2 17836366325843631977 15439362 3 18339358686420670153 15664445 248 18336252496925186067 15968369 26 18044379558851714884 16988056 13 18410293614440265286 17852330 53 8284227101913171997 19311894 1 17835807391710064128 20775438 99 18196355138659892207 21344244 246 18268705194617644031 21987440 362 17976259363973135172 23559900 14 18411139151582427547 4017518 198 17980200013468028260 4353968 344 17978793411763582198 437795 70 18265900142500991591 5085150 59 17620181478949507256 5171179 24 18339637850467884637 532947 4 18337107977417856555 6004065 56 18411978087286333782 6371009 1 18115873997279684818 6608658 132 18122068606929894199 6669772 16 18194964278278720767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.46 13.16 9.21 1.53 15.4 11.13 -0.1 -7.76 6.92 -15.75 -0.34 0.78 -0.67 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1445.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 24 14 20 17 16 9 15 4 35 7 18 25 22 36 34 33 2 5 19 26 6 28 12 23 31 32 30 13 10 11 27 8 3 21 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 11 0.57 13 0.36 14 0.27 15 0.36 16 0.14 17 0.57 19 0.28 2 -0.36 20 0.3 21 0.57 22 -0.14 23 -0.15 24 -0.15 25 0.44 26 0.08 27 0.03 28 -0.29 29 -0.15 3 -0.57 30 -0.15 31 -0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.36 5 -0.9 50 0.37 59 0.37 6 -0.66 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 -0.73 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 22 23 24 29 30 32 rings 6 26 27 33 34 35 36 rings 36 2 2 0 1 1 0 0 1 18