66377230 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 16 17 18 19 19 20 20 20 21 21 21 17 18 12 20 13 21 15 9 15 26 16 17 19 37 38 9 10 11 22 23 12 24 14 25 13 14 27 16 18 19 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 4.9538 -3.6051 -4.9533 1.1896 0.8282 3.2013 6.2536 -1.6011 -0.3967 -2.0511 -2.277 -3.1769 -3.853 -3.4031 1.5287 2.7877 4.3316 3.6073 5.0795 -2.8577 -5.5863 -0.4432 -0.3542 -1.4847 -1.936 1.1827 -3.8771 3.492 5.366 4.4194 -2.8946 -1.8319 -3.3384 -6.4416 -5.9852 -4.924 6.7206 6.9251 -0.755 2.3063 0.1227 -2.4885 -0.3631 0.4595 1.9054 -0.4544 -0.666 0.8395 -1.5503 1.0376 -0.0583 -1.3522 -1.3149 -0.8502 0.6235 -1.6597 1.8977 3.3702 -1.0498 -0.0178 -1.697 1.6514 -2.5636 0.5882 -2.2494 -2.7048 2.1184 2.7142 3.3347 3.4022 4.3063 -0.72 -1.6754 -1.6068 2.8085 1.2148 -1.4008 -0.1919 -1.2594 0.4241 1.2792 0.0607 0.1831 1.1215 1.9751 0.8587 0.585 0.0593 -0.4771 -0.2142 0.5512 -0.086 -0.59 -0.8442 -0.6603 0.3945 -1.7685 2.858 2.3462 1.3028 0.7806 1.3235 -0.5969 -1.095 -1.6954 -0.3449 1.4887 0.0116 0.0914 -2.3675 -0.9626 -2.44 0.1106 -0.1511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F4D60E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 11386363691069768313 10498660 4 18186804685912720798 10928967 22 12607129457015348452 11036077 4 8142087555105349245 11089746 13 18260550000983736458 11543360 7 18343866597588511970 12596602 18 12324249377447892772 12670546 177 18131915957289439558 13103583 49 8070033280749658340 13675066 3 11242250796780852418 14187579 7 18342741784351295048 14251732 14 15410901798908826692 14251758 9 14273727444116516170 14251764 30 13901916630353296188 14251764 38 18261682570711572132 14790565 3 17765441941894707777 14848178 96 17676498245918464668 15463212 79 18113896091334692979 15475509 84 12324504447282744366 15537594 2 12391521871048924444 16994733 274 16226595279738699829 17780758 139 8430320104219946846 1813 80 13973965406828698738 193927 3 13973964320033258039 20693207 138 17059759101208322763 20871999 31 18272649026645477571 21033648 29 15430034322901797126 21403212 168 8574170344891375639 21713013 43 17561074787825708511 221357 26 18272369771734439497 22393880 68 18343025445861348550 22907989 373 18058718101681120861 22950370 63 10159704599304122138 235170 7 17560530529443612796 23559900 14 18267295611662016561 2838139 119 18260266317850464876 3117164 225 8286200556605034215 312425 83 18200039408681599558 341906 21 17313110799736949474 3472631 163 18194122911217883517 351380 3 13398636056274544260 3737641 26 11239183107858129756 4028521 119 17967534562384793295 474 4 17385734585885463654 58807428 26 9150896135326737317 59027123 10 18269280075367201482 633830 44 17606970482060013547 67856867 119 18262510404145811354 7970288 3 14979950380912586983 9981440 41 18113621213722570522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.47 13.38 2.65 1.43 7.97 1.91 0.04 3.85 -7.24 -0.49 0.05 -0.79 -0.45 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 835.021 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 84 77 99 32 100 82 92 90 1 97 44 14 41 106 75 81 80 3 67 45 70 35 62 13 39 71 21 73 110 91 47 51 36 20 109 6 85 69 107 65 86 89 23 76 72 17 74 64 66 79 9 93 49 34 33 26 103 8 12 102 43 46 95 98 50 31 55 101 38 108 30 63 111 40 29 18 37 88 104 22 24 11 27 60 83 19 15 56 4 52 96 48 54 7 53 10 105 16 87 28 57 58 94 68 5 59 78 42 25 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 0.72 16 0.14 17 0.2 18 -0.11 19 0.45 2 -0.36 20 0.28 21 0.28 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 3 -0.36 37 0.36 38 0.36 4 -0.57 5 -0.73 6 -0.57 7 -0.99 8 -0.14 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 1 6 16 17 18 rings 6 8 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 2