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-0.2111 -0.1514 -0.4548 0.3603 -0.0126 0.2231 -0.434 -0.5228 -0.2869 -0.7445 -0.6598 -1.4023 -0.3195 1.7912 0.2266 2.0535 2.4812 -2.0463 -1.7916 1.3342 -0.2851 0.7672 0.0412 -3.3421 0.2541 -0.4947 0.8905 -0.7079 0.0915 0.4722 -0.1617 -0.399 -1.5902 -1 0.1201 -1.0496 -1.641 -0.6523 -2.3356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039671E300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.4698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10231756704031129483 10622 236 17771894193858774663 10693767 8 18340761645708831571 11135609 201 9151170931206906775 11135609 99 17988923384225059366 11386260 185 17750226066934063493 11497681 19 18341619188354854166 11720765 8 18339358694773903553 1200032 147 10231745692294373102 12623949 98 17988373594161845854 12645989 146 18340776940567699666 13248334 5 18125156284604851336 13782708 43 18130227056654459250 13885169 86 9367337146216150482 13947947 140 18129672876766449370 14068700 675 18411702045875496736 1454969 45 18337679728260738916 146900 427 10159434110458440233 14931854 50 17822010869907332866 15183329 4 18334569171010010547 15188451 53 17775567532956533266 15198563 99 17822849776147693389 15510800 12 17917152676574663814 15927050 60 17687466767373963440 16126227 98 8718534017456453922 16992610 120 10735593678881547584 18365409 1 17972598780116011733 18393751 57 11024105447434970969 18603816 31 17274526690661891431 19301676 85 18408888433927668467 19438510 23 8718536199863894788 19841028 212 18341890792611307402 20028762 73 18202285763105527006 2026 5 18201997729708442095 21136928 87 7940654713867980373 21424621 283 8790879679746778870 221357 26 18114733924143808605 22224240 67 10087643711010713649 23559900 14 18338510971598090707 23569943 247 18342741767577621291 244849 19 17773288232436344440 3004659 81 18261948652329646177 3014063 24 18201719544106291738 3103668 31 18115015300463405421 3459 83 18410578422712719321 3504750 166 18200319797137618697 4339292 15 18340487765168087374 4340502 62 10591770895572485945 437795 70 17531240643570748693 437815 12 18335417997912647845 46194498 28 17677326259267258796 5104073 3 11599715135522501044 54076057 255 13117997811922782910 57035037 87 14707488162036247052 5718773 13 18342739568728074586 5776283 40 11242555331337522390 59682541 35 10879989194935239111 59682541 52 18263081170891991461 6081469 158 18409727335634475711 96874 4 18060413638309878463 9689198 14 11530483302851208299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 22.78 4.71 1.33 16.75 0 -0.24 30.79 -8.05 -6.43 -1.94 0.46 -0.66 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 44 47 38 53 45 43 24 54 6 17 28 10 31 42 33 32 57 11 48 36 56 15 50 16 25 34 18 13 51 49 35 5 19 37 9 12 22 3 46 20 29 39 41 4 55 23 8 7 26 40 21 14 52 30 27 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 31 3 3 0 1 1 0 0 1 4