5361881 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 63 64 65 66 67 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 11 48 16 21 19 20 21 9 14 43 7 8 9 33 10 13 34 12 35 36 15 37 11 38 39 12 40 41 42 14 16 17 44 45 46 18 19 47 19 49 22 23 50 25 24 51 52 53 54 55 26 56 57 58 59 60 27 61 62 28 29 30 63 31 64 32 65 32 66 67 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 1 2 1 1 1 1 1 2 2 1 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 1 2 1 1 1 1 6 7 8 9 33 1 1 7 6 10 13 34 1 1 9 5 15 6 37 2 1 11 1 10 12 40 1 1 20 3 22 23 50 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 63 64 65 66 67 4.846 0.6257 -1.2964 -0.2959 3.0068 4.3913 3.1097 5.5686 4.0814 3.4019 4.586 5.8331 1.9305 1.9361 5.2821 0.8012 0.849 -0.2763 -0.2494 -1.9825 0.0452 -3.4473 -1.8662 -3.5896 -0.1052 -5.062 -5.2145 -5.2988 -5.2677 -5.4397 -5.4085 -5.4945 4.6649 2.8421 6.4843 5.3633 3.7505 2.579 3.5834 4.3338 6.1889 6.6457 2.9099 4.9922 5.6976 6.0752 0.8717 4.0471 -1.1353 -1.5472 -3.9927 -3.9132 -2.3873 -0.8173 -2.2859 -3.0931 -3.096 0.8787 -0.6666 -0.6636 -5.563 -5.5849 -5.2547 -5.1991 -5.5058 -5.4501 -5.6035 -3.5485 -1.5204 2.7686 -1.7534 2.3151 0.336 -0.528 -0.5264 1.512 -1.7023 -2.5444 -1.6952 0.347 1.7211 2.4285 -0.1922 2.5228 0.6165 1.976 3.449 -2.2288 3.0026 4.9502 1.496 -3.6751 1.0788 -0.4062 -0.9087 -1.2471 -2.283 -2.6214 -3.1393 0.7523 -0.9519 0.0711 -0.9057 1.1211 -2.4079 -1.3333 -3.0506 -1.3218 -2.3184 3.2807 3.3048 2.7929 1.916 3.5881 -4.0971 0.1818 3.2159 3.5539 3.2439 5.5128 5.2631 5.2302 1.2217 0.9408 -4.1399 -4.1911 -3.7623 1.3714 1.6178 -0.2503 -0.8537 -2.6864 -3.2885 -4.2093 1.2374 1.0827 1.2749 -1.0564 -0.7858 -0.3973 -0.2205 -0.8818 -1.3502 0.7335 0.2618 0.0595 0.1954 -0.1296 -1.5888 0.836 0.2597 1.1997 0.9192 0.2248 0.0185 0.2094 0.4538 -0.0341 0.3869 -0.0737 -0.2817 -1.5717 0.8202 -1.7644 0.6275 -0.6648 0.585 -1.1998 -0.9433 -1.8906 -2.3212 0.8161 1.7521 -0.678 1.0287 -0.3327 -1.0798 -2.18 -0.6427 -2.1409 0.0396 1.3164 1.7044 -0.7569 -0.5661 1.1734 -0.3268 0.4647 1.4264 -0.973 0.7686 0.4809 -0.3973 1.3224 0.8582 -0.8742 -2.4346 1.8305 -2.7707 1.4836 -0.8148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D0D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.6156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18194142887200500252 10622 236 18191294997038417610 10675989 125 18121220041919891836 10928967 22 18059286695147515199 11227688 84 18265048223407550139 11578080 2 16628266882547074170 11828532 37 13972254683691734879 12422481 6 17060340699603756343 12788726 201 18272097105951768396 14279260 333 18337386041869456210 15183329 4 18129948999875955335 15250474 111 18337952264497565329 15274700 232 17333098525135399342 17909252 39 18343300387796916674 20028762 73 18270115687304530406 20775438 99 17264379512423632855 329604 57 18411139155977575933 3493558 16 17460611452444198047 439807 62 18408887369618615231 463206 1 18341332180943723905 484989 97 18411990178241244642 6669772 16 17982162636843111056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 14.81 5.47 1.29 4.43 2.36 0.3 -9.45 4.71 2.36 -0.81 0.15 -0.16 -2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.461 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 112 32 50 63 138 140 23 54 93 82 2 125 40 49 114 117 44 24 96 128 43 104 45 148 106 21 52 42 141 105 94 66 78 3 107 147 122 84 110 17 29 53 72 95 51 14 27 74 13 31 48 64 55 57 65 69 150 126 127 88 143 89 67 99 75 8 146 118 5 121 33 77 139 62 19 133 38 116 76 60 100 123 16 136 86 56 90 124 129 35 85 70 113 15 39 36 59 97 109 26 68 87 73 79 132 34 61 71 98 115 11 145 20 131 10 9 25 142 91 111 92 6 102 120 47 41 22 83 37 30 135 80 134 46 108 28 7 144 12 137 18 149 58 4 103 130 81 101 119 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 11 0.28 13 -0.14 14 0.1 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.28 21 0.66 25 0.06 26 0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 4 -0.57 43 0.4 47 0.15 48 0.4 49 0.15 5 -0.87 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.14 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 13 14 16 17 18 19 rings 6 27 28 29 30 31 32 rings 6 5 6 7 9 13 14 rings 6 6 7 8 10 11 12 rings 32 5 5 0 0 0 0 0 1 1