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16342837967529029553 24771293 8 18114180839144230157 25025965 108 8142086425287104401 255183 313 13479134614042867560 3711267 37 18411428331937104824 397830 11 8358261424383942174 3986486 107 17561362855250502264 4098825 35 18334572452539773378 4408954 87 12901554546081913304 44280117 145 18049441736995043502 44802255 64 17417811785422431351 44880568 143 18265901440251326948 4516262 110 18338509722058013205 474113 269 9980961932635339885 4760202 70 11599714122221189570 50009960 94 13913479108323467369 5718773 13 9223224157046868793 57527293 21 17823403917545228715 57527295 17 18200578298255543834 5758199 1 17894347774410934522 57634706 229 18341902870623229339 5776283 40 17989484125768861976 58260988 587 18267305326994298915 5937810 71 18413108381118871640 6201320 221 15338289922678771652 6201320 82 18044107967830181556 6691757 9 16081922780679735026 6703917 75 18410855486542401347 9689198 14 18410859841010770888 9896288 288 18189057645943641955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.86 29.95 4.38 1.78 37.64 0.64 -0.26 -44.39 0.15 -6.91 -1.23 -0.37 0.04 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1435.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 55 131 141 113 92 33 139 43 38 119 72 125 94 108 78 140 123 87 67 147 102 93 150 107 61 95 58 20 130 22 112 25 74 154 115 6 49 89 48 135 51 100 30 59 15 120 46 116 149 10 19 85 70 91 84 129 73 80 155 36 145 2 40 57 68 32 13 143 101 110 105 7 132 24 26 128 121 148 88 106 37 45 153 50 44 53 122 16 103 117 90 76 35 28 82 29 136 69 66 39 62 63 98 104 152 27 137 11 64 81 86 17 34 56 127 42 144 97 54 14 47 60 151 99 83 3 23 52 126 18 118 111 79 12 9 134 124 77 142 5 138 75 65 146 114 31 4 71 41 133 109 8 96 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.08 21 0.57 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.12 27 0.57 28 0.06 29 -0.15 3 -0.36 30 -0.15 31 0.18 32 -0.15 35 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 54 0.37 56 0.15 57 0.15 6 -0.57 64 0.15 65 0.15 7 -0.66 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 28 33 34 hydrophobe 6 19 20 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 26 29 30 31 32 35 rings 35 3 3 0 0 0 0 0 1 9