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56 57 58 59 60 61 -4.3585 -2.4201 -4.3912 -1.5615 -5.4677 8.1094 0.1258 2.7428 -2.6784 -1.705 -4.1302 -2.1381 -2.5027 0.5422 -0.3079 -3.569 -1.1776 1.2541 1.9706 2.3938 -3.4574 3.7205 4.5794 -5.7842 4.0457 -6.004 5.9445 4.9153 6.7876 6.2728 -5.6265 -5.0387 8.9138 -4.8364 -1.4829 -2.6456 0.0215 -3.6144 -4.0408 1.3851 1.0345 -3.2419 -4.4864 -3.1687 -3.441 4.0854 -6.2177 -6.268 -7.0752 -5.4889 6.3558 4.5383 6.8676 -5.1096 -6.6909 -5.1435 -3.9768 -5.5364 9.9362 8.596 8.9473 -1.2229 -2.0971 -0.3758 1.5943 2.1731 0.6281 0.7018 -0.7027 -1.9999 -1.0344 -1.505 -0.172 -3.3967 -0.2019 -1.0578 -0.1306 0.7975 1.5316 -0.0165 1.0021 -4.3905 1.3614 0.6765 -0.1902 -0.3548 1.0316 0.9969 -1.0192 0.3123 -0.6955 3.3477 4.5239 -0.1156 -2.2845 -3.7584 -3.3811 -1.7687 -0.1753 0.8078 1.3738 2.5817 -2.3489 -4.2587 -5.4027 -4.3794 2.1544 -1.0688 -0.0406 1.1748 0.899 1.7847 -1.8128 -1.2712 3.2271 3.5258 5.4474 4.3562 4.6522 0.2674 0.0433 -1.1777 1.3294 -1.6464 -0.8882 2.847 -1.2954 -0.6912 1.5419 -0.4889 -0.2439 0.4081 -0.0533 1.3533 0.3726 0.5781 0.0059 1.8153 1.994 2.0129 0.3648 1.2066 -0.252 1.1846 0.3089 -1.082 -0.515 -1.9532 0.2405 -1.3736 -0.6305 -1.4368 -2.0788 -1.3286 -1.606 -0.349 0.1866 1.4599 -0.7434 2.9084 1.5019 3.0875 1.7985 -2.1 0.0932 0.0555 -1.3451 1.8304 -1.5728 -0.11 -2.1329 -2.9118 0.8689 -2.0165 -2.138 -3.0374 -2.2684 -1.9049 -1.1198 -0.3617 -1.5227 -2.6421 -1.3405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436A9BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.0752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.337 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10809335655386016046 10165383 225 18411702072483901387 10190206 1 18200311009835315505 10391435 84 17917144014042248082 105312 117 18334850607211053631 10577160 183 18189888730683162210 10622 236 15408621501591618359 10670039 82 18261101955768373541 11088757 655 10231165175603224245 11135926 11 17988652878257336022 11181472 205 17603871053982652476 11273773 118 18113907022347720713 11315181 36 18200322125315587898 11410812 94 18334009463894736492 11578080 2 18115869602957747191 1200032 147 17971471802651820969 12082328 90 17240204365448051210 12760667 363 17203619202407082826 13540713 4 17842826991816943355 13690498 29 18268708501484200519 14068700 675 12463274939304954647 14294032 229 17386559142814610116 14347329 18 18263067856625580385 14675019 173 17827920947983934171 14856354 85 16081094800815304155 14930077 153 18187372068199312332 14931854 50 18272377447569225414 15163728 17 18117269265103013725 15183329 4 18202562856518269523 15188451 53 12607397802318868629 15519825 34 11743542281273740156 15975801 100 17242156956086149005 16728433 281 18263927644348503012 19304144 158 17835786866114949064 19611394 137 9295279551961568406 19958102 18 18271526398939283453 21033650 10 18113896087413421123 21223535 225 17603303765347774148 21267235 1 17774172312978432554 21756936 100 16443062803260230647 21792961 116 18341617031110679219 22393880 68 18339632459877727091 23522609 53 16628029319601445760 23536364 44 17846207810048068841 23559900 14 17916864750340393866 23569914 152 17195725567675565316 25025965 108 16558188177828239430 3004659 81 18271811263610509450 335352 9 17775297057812885641 4015057 19 17274817012827678473 4073 2 18199761400472049082 4107672 100 18333450962545712735 4173938 306 17845068745902414074 44802255 64 18334296461798391583 50009960 94 9293275177679951733 5104073 3 12685380729244396092 5776283 40 18339071589417016213 6475588 51 17894627050576712620 6697151 62 17275092947455001688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 633.95 19.58 3.57 2.16 30.28 0.3 0.58 7.14 -14.25 -9.88 -1.64 -1.31 1.21 3.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.465 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 9 6 4 10 8 11 5 12 7 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 -0.14 11 0.56 12 -0.12 14 0.08 15 -0.15 16 0.42 17 0.62 18 0.44 19 0.34 2 -0.68 20 -0.14 22 -0.15 24 0.28 25 0.31 26 0.28 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 -0.15 31 0.28 33 0.28 37 0.15 4 -0.57 42 0.4 46 0.15 5 -0.56 51 0.15 52 0.15 53 0.15 6 -0.36 7 -0.47 8 -0.62 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 14 18 19 20 rings 6 1 9 10 11 12 16 rings 6 23 25 27 28 29 30 rings 6 7 10 12 14 15 17 rings 6 8 19 20 22 23 25 rings 33 2 2 0 0 0 0 0 1 1