11016082 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 17 8 8 7 7 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 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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 19 19 20 20 21 22 23 23 23 25 25 27 27 28 28 29 29 29 30 31 31 32 32 32 33 30 21 29 24 32 11 12 15 13 14 16 15 22 16 23 16 26 43 18 22 26 13 34 35 14 36 37 38 39 40 41 17 18 19 20 21 42 24 44 24 45 25 46 47 27 28 30 48 31 49 50 51 52 33 33 53 54 55 56 57 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 -7.8778 4.4317 6.9512 1.4499 -1.1804 2.9598 -3.4797 -2.7879 5.2758 -2.9631 0.8643 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1.8164 0.6591 -1.533 -1.5982 2.6037 2.3536 0.3229 -0.8754 0.5707 2.5445 -1.0343 -1.7502 0.2039 1.8214 -1.6917 2.2387 -0.5873 -0.8658 0.4544 1.5006 1.2389 1.006 1.9705 -0.818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8179200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.8354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.985 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10087648117894780191 10595046 47 18409740564033760776 10622 236 18266734684332022483 11410812 94 16588293939703426366 11475781 23 16153697756836221037 12107183 9 17832152627949988064 12166972 35 18187369878393569709 13533116 47 18410579508716978728 13782708 43 17775565364662797337 14118638 360 18410865382036223052 14347332 77 18412265008708778921 15183329 4 17530678797544871203 1577012 14 18339936964643262417 17134984 74 18337396049237603866 19958102 18 18040718073968518419 20028762 73 18340773637685114522 21987483 16 17487603355211036227 22956985 138 17199695994812023870 23081809 10 18271535268716961689 23522609 53 17913526603254302753 23559900 14 18188215423819406145 23569914 152 17174301648661145255 23576562 1 13552057579699012507 2748736 6 11963378666491020627 3633792 109 18040995137913413853 4098825 35 18259984847786107957 42767 28 17676486164180963723 439807 62 18412830201083008483 44880568 143 16660359316670409933 4756088 132 17110154924505581178 5470011 282 18187928443332412237 5718773 13 18342458131762043235 6004065 56 18335421275389218560 6058803 2 18196677110978565688 6086070 43 17531796957879039508 9555976 147 17773042955433052040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.39 24.51 4.02 1.64 21.24 0.29 0.67 -21.45 6.76 -2.88 -0.24 2.72 0.05 -3.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1354.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 174 152 97 59 143 113 106 101 139 132 146 43 61 157 173 151 147 62 39 88 117 47 104 66 29 55 114 49 175 33 172 96 58 57 103 162 14 51 70 130 36 67 136 177 30 54 87 102 135 109 38 73 79 28 93 90 6 32 41 69 65 110 133 116 17 148 131 44 86 42 95 71 128 48 99 74 158 31 64 107 77 83 81 11 153 121 78 144 50 56 68 24 37 150 46 171 52 168 21 145 23 63 45 35 8 159 137 123 12 156 120 20 9 129 19 138 142 80 163 122 16 176 94 5 118 165 105 154 149 75 134 100 60 22 170 98 161 2 160 166 140 112 10 72 169 82 13 155 167 84 4 125 91 53 111 34 164 7 119 108 27 115 127 40 3 76 85 25 126 124 26 18 92 141 15 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.56 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.55 18 0.31 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.47 23 0.39 24 0.08 25 -0.14 26 0.62 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.18 31 -0.15 32 0.28 33 -0.15 4 -0.84 42 0.15 43 0.4 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.79 53 0.15 57 0.15 6 -0.62 7 -0.7 8 -0.51 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 8 donor 3 4 6 15 cation 3 6 9 22 cation 4 5 7 8 16 cation 6 17 18 19 20 21 24 rings 6 25 27 28 30 31 33 rings 6 4 5 11 12 13 14 rings 6 6 9 15 17 18 22 rings 33 0 0 0 0 0 0 0 1 2