58450710 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 24 25 25 26 26 27 28 28 29 29 31 31 32 32 33 12 13 14 15 30 9 10 11 18 23 52 19 22 53 23 27 30 61 62 12 34 35 13 36 37 14 38 39 40 41 42 43 44 45 16 17 20 46 21 47 20 21 24 25 48 49 26 50 51 24 54 27 30 28 29 55 31 56 32 57 33 58 33 59 60 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -10.9999 -4.9418 5.3887 -8.3011 0.3185 5.0949 1.279 5.2558 -9.3542 -8.8765 -7.2399 -10.456 -9.9887 -5.9476 -3.6477 -2.716 -3.2622 -1.0133 3.8201 -1.3988 -1.9449 5.2849 1.4537 2.6901 3.681 6.7451 2.4001 7.5296 7.3151 4.8242 8.8841 8.6696 9.4541 -8.9434 -9.7803 -9.2881 -8.1225 -7.5237 -7.0293 -10.0877 -11.2695 -10.4586 -9.6038 -5.6759 -6.0669 -3.0103 -3.9486 -0.714 -1.6562 4.8973 4.7467 0.4944 5.9012 2.744 2.2262 7.0977 6.7152 9.4952 9.1137 10.5088 4.804 6.0443 1.0143 -0.2584 -3.397 0.2108 0.3323 -0.0753 -1.8363 -3.3212 -0.7655 1.3641 -0.4062 -0.0962 1.9834 0.3852 -0.112 -1.1212 1.0449 0.183 -0.6783 -0.9737 1.1924 1.3412 -0.496 0.1265 -2.0615 1.6798 -2.5862 1.7979 1.8758 -2.9569 2.1121 2.19 2.3082 -1.5993 -1.1722 1.0518 2.1353 -0.5326 -1.4204 0.2416 -0.8061 2.8052 2.3923 0.4256 1.4047 -2.0216 1.8657 -1.7771 2.1014 1.7704 1.8286 1.2105 -0.6868 1.2096 -3.6579 1.6455 1.7845 2.2036 2.3422 2.5526 -2.9778 -3.9475 0.5955 -1.2586 1.1146 0.1815 0.4764 0.162 0.3515 -1.1734 0.4932 -0.5242 -0.6116 1.3099 0.3173 -0.4873 -0.8317 -1.0747 -0.1542 0.0371 0.2248 -0.6403 0.2801 0.1912 0.3793 0.3193 0.1938 0.0723 0.2592 1.2197 -1.1854 0.0981 1.1093 -1.296 -0.1487 1.0741 -0.4332 -1.493 -0.71 -1.6648 -0.2449 2.2863 1.4906 -0.2325 1.2596 0.5764 -0.8685 -1.6072 0.0312 -0.882 0.8016 1.1242 -0.6322 0.9567 0.0984 0.347 0.2397 2.2053 -2.0871 2.0025 -2.2754 -0.2348 -2.015 -1.2974 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037BE31600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.7405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821443586421184088 10165383 225 18408882976088825308 10580692 12 18411418432870183747 106641 1 16660360407091195421 11181472 205 17560528296482286913 11408170 108 13046207378337559216 11409948 35 14045478703671816261 11638347 137 15574703691267401632 11966995 178 18413111667528118572 12013929 94 18340770451415330419 12089408 11 18059852845336731775 12144603 126 18202002136228147605 13947947 74 18343015627191661232 14040221 8 13326586180013195067 14118638 360 18343303643709635584 14617042 71 18410013255865583213 15247644 1 12251898201090168065 15510794 2 18040157305905963243 1577012 14 18060128856603547279 15840311 113 18409452466892180750 16728433 110 18260829277126920477 16992787 43 18412544314779525193 1754911 235 17561081432103646981 19302320 297 17894629305755730644 19315958 150 18407761430303063119 20554085 129 18058997498594767642 21102433 48 11818989708610777809 21781055 127 16128386951820359483 21792938 131 13542194840459947278 21895431 317 9150907060875017917 24771293 8 18260826025499119743 4073 2 18187364350179965402 4149490 64 18113894936368207874 42767 2 12607412091749169041 4353968 344 8862673383058558843 45270241 37 18340492175308229494 45377200 153 15984532442784740239 5028188 123 16917062309223823101 6081469 158 11527950058273276723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.61 39.83 3.1 1.09 64.76 2.32 -0.06 -27.85 5.06 -8.66 0.06 -0.51 -0.09 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1359.035 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 25 43 53 58 79 55 33 51 83 50 44 26 24 84 65 85 35 64 88 38 86 19 62 32 61 70 82 29 34 5 91 78 89 73 69 57 59 28 16 54 39 17 8 74 66 7 63 87 20 77 75 15 42 36 37 9 80 6 90 23 48 71 18 46 2 76 81 31 13 47 21 60 10 72 30 11 41 49 14 67 45 40 52 56 3 22 4 12 27 68 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.56 10 0.27 11 0.27 12 0.28 13 0.28 14 0.28 15 0.08 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.51 23 0.41 24 -0.15 25 0.09 26 -0.14 27 0.16 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 -0.15 32 -0.15 33 -0.15 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 52 0.4 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.37 62 0.37 7 -0.62 8 -0.8 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 3 5 7 23 cation 6 1 4 9 10 12 13 rings 6 15 16 17 18 20 21 rings 6 26 28 29 31 32 33 rings 6 7 19 23 24 25 27 rings 33 0 0 0 0 0 0 0 1 21