70627304 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 11 15 6 10 11 11 15 31 7 8 24 9 25 26 13 14 16 17 12 15 27 28 18 29 19 30 21 32 22 33 20 34 20 35 36 23 37 23 38 39 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 6 4 7 8 24 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 -1.103 0.7429 0.5489 -0.2022 0.6263 -0.4373 0.3882 -1.921 1.8621 -0.5837 0.4087 -0.3321 -2.6925 -2.5143 0.3161 2.368 2.7178 -4.0574 -3.879 -4.6507 3.7296 4.0794 4.5852 -0.0976 0.2819 0.0331 0.3006 -1.3003 -2.2428 -1.9532 1.0676 1.7116 2.3384 -4.6582 -4.3401 -5.713 4.1234 4.7457 5.6454 0.8081 0.8028 4.7638 0.7577 2.7559 -0.6766 -1.4468 -0.9847 -1.505 1.3844 1.3908 2.8626 -0.9157 -1.337 3.5555 -2.5565 -0.5068 -1.199 -1.6203 -1.5513 -2.61 -0.5602 -1.6118 -1.0314 -1.0709 -2.4867 3.0337 3.3478 -0.6405 -1.4377 3.2202 -3.3389 0.3166 -1.1452 -1.9021 -1.7735 -3.4284 0.2168 -1.6533 2.0135 -2.2665 0.0135 -0.1354 -1.093 -0.2671 0.7814 -0.2107 0.4582 1.0542 -1.2339 1.14 -1.3707 1.0015 -0.0145 -0.306 0.9239 -1.3186 1.0537 -0.1063 -0.6044 0.6256 -0.1385 -1.2489 1.8044 0.8323 2.0188 1.3097 -2.321 1.9244 -1.8821 -0.6775 1.5229 -2.2217 1.9958 -0.0659 -1.2 0.9887 -0.3708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435AFE800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17322984568720602525 11045515 52 18408037394820499583 11101153 10 18336555945877813870 11578080 2 17058052598694655195 11582403 64 15764133304887087913 12788726 201 17974837385540976289 13004483 165 18268136574705888163 13132413 78 18341891883606268713 13134695 92 18410850005820493527 13149001 5 17968661656314196003 133893 2 17315387875132732300 13544653 18 18413665807680929775 13681431 1 18338228375044091137 13690498 29 17841731625133918670 13911987 19 18187377562005705078 14251757 17 17240749684032994294 14955137 171 18339654450168453898 15230672 131 17252026529799571604 15238133 3 18339943528112160113 17357779 13 18337941325062985582 17980427 26 17910672399632200317 1813 80 18272663341281235167 18393751 57 17984679351167710962 18785283 64 17973444600824786449 19765921 60 17408537585531232161 20600515 1 18271535250925350875 21041028 32 18409737257303958017 21120745 212 18196111979292001468 21304303 282 17108141795891119236 22112679 90 18196964126061283985 23175994 123 18408885144467067547 23419403 2 17680954626295958228 23557571 272 18264765472334630622 23558518 356 17400341366064570311 23559900 14 18263633126141039779 283562 15 18262798437421694106 44062 13 17621611510303427582 46194498 28 18119504756620395759 621550 34 18201422680857982194 6442390 28 17258504344448367864 6443956 14 18409444821074751309 6823239 73 16443623627500415015 7364860 26 18192990645789063117 7399639 24 18129928011024939538 7471813 234 18201713007535007647 81228 2 18118120260394319506 84936 31 18052522559109748565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 7.12 4.25 1.51 0.05 6.31 0.21 -8.32 0.26 -1.33 0.14 0.61 0.29 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 11 12 1 13 5 4 9 8 6 10 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.57 11 0.69 12 0.12 13 -0.15 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.15 3 -0.57 30 0.15 31 0.37 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 -0.42 5 -0.49 6 0.44 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 anion 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 5 10 11 12 15 rings 6 8 13 14 18 19 20 rings 6 9 16 17 21 22 23 rings 23 1 0 1 0 0 0 0 1 8