70298819 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 7 10 11 18 8 15 19 14 32 14 8 14 20 9 12 13 11 21 22 23 24 16 25 17 26 16 17 27 28 29 30 31 33 34 35 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 1 8 14 20 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 2.5854 4.3229 1.127 -5.1398 1.5739 0.0726 1.1794 0.4534 -0.9977 3.0785 4.4431 -1.7048 -1.6826 0.8679 -3.7814 -3.0966 -3.0745 5.5718 -5.7987 0.8927 2.4062 3.1505 5.1324 4.8371 -1.2078 -1.1497 -3.5829 -3.6027 5.9536 6.2971 5.4212 2.182 -6.8734 -5.5206 -5.6369 -0.7566 1.3945 1.3301 0.6747 -3.2441 -2.1622 -0.9228 0.3616 0.4438 -0.0574 0.518 -0.2835 1.249 -2.1513 0.5991 -0.206 1.3265 1.9816 -0.0951 -1.1494 0.7625 -0.7528 -0.2926 1.0615 -0.9096 1.8194 -0.7944 1.9544 2.578 1.2097 2.6405 -3.0887 0.0835 0.2346 -1.1687 0.2133 -0.0902 -0.5752 0.02 -0.1663 -1.4807 0.2696 -0.1708 -0.1207 1.3501 1.0236 0.8367 -1.0309 -0.5494 -0.0263 0.884 -0.9837 -0.4278 1.0245 1.3037 1.6283 2.1932 0.7604 1.8895 1.5706 -1.7872 1.6546 -1.696 0.4065 -0.7029 -1.2871 0.5881 0.9154 2.0313 0.8796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430ACC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.9969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18059568105541304873 10906281 52 18115042847939918881 12592029 89 18410573972525168274 12892183 10 16805314466398365352 13583140 156 17024283302682241814 14252887 29 18263089838156957499 14341114 328 17458622341647162960 15219456 202 18265046934383805935 15309172 13 18341887506992149208 15375358 24 18260264106052856305 17980427 23 17677054662873409135 1813 80 12396293725817157466 18186145 218 17346022455215747712 18222031 100 12396298128264001192 18785283 64 18337104550261236258 19784866 170 18408325488320610361 204376 136 18342172289040982150 21250096 35 9295292750855056212 22079108 93 17703781574362507219 221357 26 9439406809449452715 22224240 67 18341327885569784819 22620623 9 16915370237784782942 23402539 116 17822001026390383493 23557571 272 17459478753609147333 23559900 14 17899690159465874346 3729539 64 18055659256359519294 4340502 62 17989492931226907707 458136 41 18273211967729740126 474 4 17059758040055963240 5104073 3 18042124254777473497 59755656 520 17846497053971264990 621550 34 18334856069881647461 633830 44 17060042796403622352 81539 233 18410569553125373570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.8 10.76 2.21 1.15 0.52 1.62 0.03 -5.87 2.92 -2.12 -0.92 0.1 0.14 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 727.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 77 110 150 148 23 20 158 162 94 31 57 51 36 44 59 104 12 154 11 69 82 112 141 137 32 67 92 50 85 46 91 130 111 146 54 33 87 86 149 136 120 2 109 60 143 119 128 90 79 103 100 83 108 28 93 113 56 80 107 72 38 123 5 116 160 140 18 63 64 21 19 66 121 52 145 76 153 96 95 8 105 117 4 106 126 47 48 9 155 35 49 78 99 15 61 53 133 34 27 125 10 25 134 40 102 3 74 17 144 131 151 6 163 39 68 147 152 13 138 101 122 73 70 164 24 37 114 41 98 42 88 43 26 58 30 29 139 132 81 127 75 45 135 129 115 22 71 7 142 89 16 157 97 124 161 62 118 156 159 65 14 84 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 10 0.28 11 0.28 12 -0.15 13 -0.15 14 0.66 15 0.08 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.56 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.5 4 -0.36 5 -0.65 6 -0.57 7 0.4 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 anion 3 5 6 14 anion 6 9 12 13 15 16 17 rings 19 1 0 1 0 0 0 0 1 3