60420218 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 16 8 8 8 7 7 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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 6 15 13 8 13 29 11 34 10 25 10 12 28 13 14 16 19 14 17 30 31 32 33 20 21 18 35 18 36 37 22 38 23 39 24 40 26 41 27 42 27 43 26 44 46 45 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 8 5 10 12 28 3 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 3.7422 3.8505 4.9281 -1.7796 -1.9167 2.5126 -3.5106 -3.312 0.1779 -3.9698 2.0153 -3.4726 -1.232 0.6632 3.0261 1.0447 2.882 2.3966 -4.9864 3.2464 2.2396 -5.5691 2.6805 1.6736 -4.1012 -5.1237 1.8943 -3.8021 -1.4067 -2.9575 -4.5293 -3.0502 0.008 1.808 0.6874 3.9326 3.0705 -5.3294 3.8606 2.048 -6.3686 2.8528 1.0593 -3.7177 1.4532 -5.5631 -0.9167 -2.0873 -0.144 3.3632 1.062 0.117 -1.4475 0.9374 2.2394 -0.2048 1.1695 0.8172 2.2823 1.2102 -1.4555 3.2281 2.1581 3.1875 0.0686 -0.728 -2.6071 -1.0025 -1.1523 -3.0313 -2.4635 -2.2959 -2.304 1.8747 0.1962 -0.0685 0.7401 1.6901 0.4424 -0.3338 4.0367 2.1671 3.9602 1.0796 0.1674 -3.1842 -0.8299 -0.5865 -3.9266 -3.452 -2.634 -3.1459 1.3547 2.2053 1.0385 -0.6324 -0.3815 1.9773 -0.2622 -0.7374 0.0029 0.0066 1.1505 -2.2515 -0.3516 0.8098 -0.1716 -0.4632 0.6843 -0.1223 0.9076 -1.3412 -0.2042 1.5757 -2.5435 -1.4066 0.4062 1.326 -2.5762 -0.4435 -0.2389 -2.6409 -2.53 -2.7612 1.2126 2.5756 -1.0954 0.9574 -0.4807 1.0989 -1.3432 0.6958 2.2899 -3.4544 -1.4318 0.1758 -3.5122 1.8353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399F07A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18113909260168438667 11374522 58 17487077574178784231 11828532 37 17749957790555669435 12422481 6 18058995247119631922 12553582 1 18342177726295421677 12633257 1 18412259579817518471 13402501 40 18411706495182365115 13533116 47 17988650744264705475 13726171 33 18264227849529417596 13773456 22 17769698322828961038 14863182 85 18118691151874737740 15664445 248 17315091071555425325 17492 54 18050601653000159724 17974551 9 16196781909047682930 1813 80 17386574695228090237 19301679 30 18264498450655886395 19734167 9 17057776737457042554 1979834 28 18059860583897400635 20403669 9 18408318887436086819 20764821 26 18340759463833758295 20775530 9 17842005381563456470 21315759 227 18334295331857476359 21796203 349 18272373113577809640 25222932 49 18260822756602122562 3117164 225 18056784060854593841 3737641 26 17559686040273477174 44317340 157 9078851632638960275 5309563 4 18411135883181081733 6287921 2 17988934396062289991 6669772 16 18045508775370673988 6823239 73 18200328648969938566 7987 15 18129105528364778597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 10.8 4.2 2.17 12.9 1.23 0.61 -6.06 -4.44 -1.66 0.96 -1.19 -1.27 2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.176 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 112 4 54 103 23 133 102 119 48 128 105 100 98 134 66 51 53 16 69 129 7 84 118 81 2 146 111 36 89 43 22 5 140 104 150 82 67 12 107 91 47 137 85 145 149 25 3 120 135 41 14 93 96 117 123 90 88 33 56 77 83 126 58 130 50 6 15 143 40 108 71 101 52 55 61 121 115 70 138 30 148 147 124 109 142 46 49 29 72 75 136 79 139 99 28 9 132 131 20 42 38 45 31 19 27 10 86 116 113 106 8 21 110 17 144 32 11 92 68 94 78 114 151 13 26 125 57 44 141 73 65 76 37 80 34 24 35 62 87 122 74 60 18 64 63 59 39 95 97 127 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.45 10 0.17 11 0.2 13 0.54 14 -0.15 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 29 0.37 3 -0.65 33 0.15 34 0.42 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.76 7 -0.62 8 0.44 9 0.09 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 donor 1 7 acceptor 6 15 20 21 23 24 27 rings 6 7 10 19 22 25 26 rings 6 9 11 14 16 17 18 rings 27 1 0 1 0 0 0 0 1 2