60059992 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 13 16 15 20 15 6 9 12 7 8 9 8 11 10 25 26 27 28 15 29 30 13 31 14 32 14 33 17 34 35 18 19 21 36 22 37 24 38 39 23 40 23 41 42 43 44 45 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 -3.2722 6.8194 6.7483 0.6812 2.5595 0.3391 3.9773 1.4884 2.0391 4.7622 -1.0339 -0.2506 -1.9355 -1.5438 6.2125 -3.957 -5.4104 -5.876 -6.2959 8.2071 -7.2272 -7.647 -8.1128 8.728 4.4498 4.0508 1.5469 2.5195 4.7271 4.3071 -1.3352 0.1082 -2.2965 -3.5439 -3.854 -5.1955 -5.9447 8.763 8.328 -7.5897 -8.3365 -9.1648 9.7886 8.5973 8.169 -0.0969 -0.0957 2.051 -1.1169 0.0089 0.2248 0.3245 0.9348 -1.2416 0.6472 0.5738 -2.1161 -0.3921 -1.7859 0.9838 -0.1708 0.1254 1.4377 -0.912 0.07 1.7128 -0.637 0.6754 -1.2051 -0.5179 1.1763 2.0034 -2.2095 -0.1898 1.506 1.6115 -3.1345 -2.5336 0.5515 -1.1689 2.2547 -1.9382 0.2836 0.9038 2.7347 -1.4445 0.8895 -1.1132 -2.0519 -1.4419 -0.6133 0.1004 -0.7409 -0.1559 0.2873 -0.0197 0.5469 0.2541 0.0327 -0.7383 -0.1793 -0.4375 -0.4517 -0.5875 -0.4759 0.6224 0.3957 0.477 0.1036 0.4094 0.2662 -0.1072 -0.0258 1.0375 1.0682 1.2354 0.4122 -0.0307 -1.4461 -1.2472 -0.0807 -0.5264 -0.8084 1.3398 1.07 0.7017 0.0353 -0.5103 1.1099 0.329 -0.3353 -0.1902 1.2874 0.3556 1.9488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394715800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.7268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333452037152498553 10050765 1 18122627141287033261 10299344 5 18260829301931301658 106641 1 17967537904644575923 10670039 82 16271933675536583107 11315181 36 8430316849310047655 12166972 35 11455889161157994051 12236239 1 18260550060949482084 13533116 47 11239731742785559708 13685833 64 8430598306305035621 14150023 24 18410006620041143763 14251764 18 18409445886300721187 14251764 46 18412262839760356546 15183329 4 15123795063342342181 15301273 46 14779542370779835610 15461852 350 18060418054274152575 15840311 113 17894916269405012644 15849732 13 18412266155311839117 18006028 8 10809341148285463695 18681886 176 18130782400267992833 19611394 137 18116447023536736347 20281389 69 18335417989280658124 20554085 129 17275095120993925914 21095086 128 17458343048165568530 21150785 3 12391511984176198218 21315763 28 18335421287367090036 21792934 111 18341603824977781536 21792961 116 18040987402355606156 22224240 67 16587742061959383507 232437 2 18186239541742857355 23559900 14 11599712983284813230 246663 6 14201398275017162896 249057 3 15482665810098702808 3009799 131 15913610575533402874 335352 9 18343021120834471900 33684 2 18411418410630170385 34797466 226 13912326777266712866 4073 2 18334020484812460027 4339292 15 16486679386521970399 4340502 62 16515404066792226426 437795 83 18338223857694331037 54039377 194 8718537325435931305 5758199 1 18259987084967885259 59755656 520 18334852857494711839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 27.23 1.66 0.81 12.12 0.17 -0.03 -6.35 -3.87 -0.13 0.18 0.58 0.01 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 88 74 76 10 5 92 73 56 77 58 63 19 18 51 84 57 32 35 46 4 43 38 80 65 75 70 16 2 69 90 33 95 45 11 7 48 79 42 87 72 55 36 40 6 53 71 15 34 37 59 41 52 64 61 62 30 12 21 91 14 3 26 60 23 49 68 47 89 54 28 81 82 66 85 29 94 9 13 83 44 93 78 27 20 50 31 8 22 17 39 86 67 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.06 11 -0.11 12 -0.18 13 0.08 14 -0.15 15 0.66 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 0.28 21 -0.15 22 -0.15 23 -0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 -0.18 6 -0.2 7 0.18 8 -0.15 9 -0.3 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 6 1 1 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 8 9 rings 6 17 18 19 21 22 23 rings 6 4 6 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1