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1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 36 4 6 42 70 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8.0139 6.0974 2.0763 -4.4159 4.1231 -5.3811 -3.9958 -7.5608 1.4091 0.7972 0.8286 3.2242 1.5009 2.6966 0.5655 2.2631 0.2034 1.0468 -0.0837 0.6447 1.1257 0.3569 -0.1594 -0.9558 -1.2964 2.1724 -2.4664 -0.1338 3.0827 -2.4555 -1.3061 -3.7019 3.86 -5.9546 4.4944 -5.6433 -6.4196 -7.1427 -5.4164 -4.8335 5.4075 -6.2774 5.8502 6.7679 6.9915 1.8726 3.3104 3.337 1.0573 -0.3515 3.1716 1.7682 -0.4278 -0.4145 1.9169 0.0732 -1.0602 0.1114 -0.2005 -0.2833 1.4333 0.4875 -1.6048 2.1232 2.5504 0.7528 -3.3441 -1.3204 3.9419 -6.3007 -6.8448 -7.9529 -7.5548 -5.1301 -6.1722 -4.5345 -3.9504 -5.1671 -4.516 -5.6198 -7.2318 -6.4386 5.5421 7.2366 -0.3932 1.2984 0.2226 2.3445 2.829 0.232 1.0778 -0.3398 -4.6455 -1.3225 2.2954 3.3947 -2.4727 -2.8358 -3.676 -3.4727 -4.2852 -5.2728 -4.4967 -6.7236 0.008 1.0438 3.0489 0.9802 2.2425 2.7604 2.7778 4.3691 2.4852 4.0971 4.8788 1.9639 1.3366 -2.0718 1.6035 1.6266 -0.6434 -3.0334 -2.1463 -2.4608 0.7779 2.2397 -0.4747 -1.0142 -0.1535 -2.2073 -1.9511 -3.545 -4.4429 -3.3876 -3.7757 -2.712 -3.5507 -5.1669 -5.2929 -1.4836 -4.648 -3.4242 -4.8667 -6.8218 -7.2656 -7.2363 0.1202 3.839 2.336 4.9897 4.5466 5.9021 0.4528 1.753 -4.0659 -2.7689 -3.0093 -3.1706 -1.8102 -1.5104 -1.8226 -2.3627 -3.498 2.115 1.7639 3.3139 -0.9966 -1.986 -4.3199 -2.8092 3.3641 -0.7922 -1.0787 -1.2891 1.0846 -0.8203 0.7893 2.2448 1.6639 -0.1826 2.7665 1.8829 2.9053 0.5587 1.5471 -0.4815 -1.1513 -0.2352 2.5762 1.956 1.071 1.5486 0.9865 1.9396 0.412 0.608 0.7858 -0.0553 0.0423 0.2976 0.557 -1.4446 -0.6274 -1.0396 -1.1453 -1.3055 -2.8822 -0.4716 -1.3309 -2.2795 -0.9667 -1.9136 -2.9656 3.7635 1.6777 2.4238 3.5184 3.4337 0.0236 -0.0559 1.0353 1.7487 -1.1504 1.5514 -0.6777 -1.2429 -2.1783 0.3365 0.2989 -1.1912 1.6453 2.1327 2.8694 0.6772 -0.4923 -0.3244 1.172 -0.17 -1.5193 -1.9948 -0.29 -3.1464 -3.6015 -3.0197 -0.5895 0.5679 -0.6269 -3.1474 -2.523 -2.1436 -0.0691 -1.822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D65EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.2227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10677351 27 18410007720559476499 11227688 84 18408046225811642785 117089 54 18129947896364545181 13383661 66 17982738768573130827 13636023 20 17984425131778737628 13782708 43 17346599690035846853 15781502 409 18267859674217735399 15803439 3 18261690207294682694 20775438 99 17981883352684804108 21344244 181 18340772653509194033 44880168 125 17274532248454814229 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 876.66 17.82 8.45 3.59 4.15 9.12 -0.79 0.5 -25.82 2.01 1.95 -4.84 1.48 -1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1856.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 497.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 172 64 117 147 119 49 56 85 182 135 30 57 128 187 44 11 164 102 166 137 144 62 134 43 156 167 181 155 160 114 48 97 129 121 123 159 69 89 79 145 118 66 120 84 154 29 115 109 24 116 94 61 131 99 142 140 185 106 108 183 72 45 130 104 138 149 31 77 127 165 178 39 82 33 41 157 73 105 176 124 46 98 63 146 170 87 18 17 168 53 191 75 50 88 126 96 188 132 133 112 174 192 67 162 184 20 111 151 71 9 21 38 101 5 186 35 91 161 163 10 86 54 122 78 179 93 107 58 36 3 40 153 22 47 32 110 175 26 92 34 55 83 136 148 80 23 150 143 141 12 42 158 139 52 70 100 51 59 60 6 81 68 173 190 189 76 7 8 125 14 95 152 113 177 13 16 19 27 25 74 65 171 4 15 2 90 28 169 103 180 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.12 10 -0.73 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 0.09 28 -0.15 29 0.11 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 -0.15 34 0.06 35 0.14 36 0.56 37 0.66 4 -0.43 41 0.04 43 -0.15 44 -0.15 45 0.16 5 -0.02 56 0.37 6 -0.43 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.57 83 0.15 84 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 cation 1 12 acceptor 1 3 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 18 19 20 hydrophobe 4 34 38 39 40 hydrophobe 5 11 22 23 24 25 rings 5 2 41 43 44 45 rings 5 5 12 29 33 35 rings 6 23 25 27 28 30 31 rings 6 9 13 14 15 16 17 rings 45 1 0 1 0 0 0 0 1 2