54644179 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 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 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 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 11 13 16 48 18 23 33 10 18 45 8 17 19 18 21 50 9 20 12 13 34 14 15 35 14 36 37 16 38 39 40 17 41 42 43 44 46 47 20 49 22 23 24 25 26 27 28 51 30 52 31 53 29 54 29 55 56 32 57 32 58 59 60 61 62 1 1 1 1 2 1 1 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 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 10 5 13 12 34 2 1 11 1 15 14 35 2 1 13 1 10 16 38 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 0.4979 1.066 -3.5416 -6.3571 -2.1993 3.6852 -4.4731 4.517 5.5086 -0.9347 0.9675 -0.5683 0.1943 -0.1107 1.3359 -0.1405 2.445 -3.4314 4.1198 5.2804 -5.8628 6.1284 -6.7781 -6.3151 5.585 7.4991 -8.1456 -7.6827 -8.598 6.4127 8.3268 7.7835 -6.214 -1.0618 1.8455 0.2494 -1.4111 1.1033 -0.9782 0.2623 0.4634 1.6575 -0.7781 -0.6284 -2.1935 2.7602 2.1566 0.8297 3.5852 -4.2099 -5.6745 4.5196 7.945 -8.8647 -8.0364 -9.6629 5.9896 9.3944 8.4279 -5.8327 -5.503 -7.1837 0.7251 -1.4184 -1.8605 1.3791 -0.3516 2.1175 -0.2029 2.6666 1.8049 -0.8628 1.3244 -0.1901 -0.6658 1.252 2.7689 -1.233 2.8484 -0.9006 0.8925 0.7131 -0.4424 -0.4335 0.3542 -1.4862 -1.6856 -0.3023 0.1069 -1.7335 -0.9369 -2.8066 -1.4231 -2.6753 2.6574 -1.9372 0.7727 -0.7516 -0.2107 -1.1628 1.8532 1.6678 3.3085 3.2748 -0.5527 -2.2091 0.4883 3.8826 2.4006 -1.7828 0.2953 0.5688 -2.1477 -1.8244 0.6643 0.7227 -2.5459 -1.1295 -3.7821 -1.3211 -3.548 3.357 2.6134 3.0202 -0.5475 -2.4837 1.277 -1.4724 0.1529 -0.2462 -0.0997 0.6539 0.8513 0.6349 0.6644 1.9605 -0.3906 1.7467 0.3553 -1.7658 -0.6933 0.5181 -0.6492 0.0607 0.0094 -0.0074 -0.6784 0.8167 -0.2953 0.214 -0.5593 0.936 0.248 -0.3615 0.1477 -0.1401 -0.857 0.817 1.0196 2.4304 2.6613 -0.0235 1.4465 2.6895 -0.0327 1.2736 -2.3394 -1.68 -0.418 -0.8682 -1.65 -3.3537 -1.375 -0.7072 1.3815 -0.4619 0.4365 -1.0927 1.5642 0.3408 -0.583 0.3195 -0.1913 -1.6058 -0.026 -0.5015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18334576879990997001 10670039 82 18113330896046746941 10674148 151 17095238134171727864 10917259 69 18118961387001461117 11135926 11 16917068841874368263 11374522 155 11311473824231599402 11374522 175 18337953372663321163 11719270 70 17775009002719976327 11828042 163 17979641135149105821 12144600 37 18189339133852142451 12592606 108 18410012134936835834 13008946 282 16988269997980211392 13533116 47 18272934955804039240 13782708 43 18193002732270769667 13811026 1 18409446977190570904 13914758 101 18335422331123037064 14117953 113 18272657831629589430 14216079 64 18410575072643515858 14849402 71 11530486627609946655 14856354 85 14345797162973734355 15183329 4 18113898251750189401 15475509 8 16732703852524274796 19315958 150 18272083964032799392 19841028 212 18408602540362728322 24771293 8 12535623877579550370 249057 3 18410293631399198734 4098825 35 18411983547207430625 4144715 1 17823424970904804937 59682541 35 11600002167500576815 6081469 158 18186802448878708142 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 27.58 3.02 1.37 13.09 1.24 0.15 -12.68 1.24 -3.55 0.14 0.8 -0.11 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 121 119 49 115 93 52 43 44 109 46 65 15 99 96 74 123 107 98 111 118 45 125 124 106 59 122 76 19 97 63 120 104 88 112 57 105 87 72 33 113 114 16 101 20 58 116 71 40 14 102 39 17 73 68 84 10 78 70 117 85 95 48 55 61 35 26 103 50 94 51 110 90 34 53 89 83 100 67 91 38 92 42 108 86 2 9 69 47 64 7 18 28 31 25 60 81 75 13 56 54 32 21 27 79 12 37 11 82 36 4 80 29 22 66 5 41 77 62 6 24 30 23 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3