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45 2 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 0.3056 -0.6461 -0.4639 -1.6767 1.3072 -1.8452 -0.584 0.1873 0.162 0.7293 -0.0655 0.1472 1.3055 0.8285 1.4206 0.7104 -0.1054 0.4843 -0.6921 -0.343 -0.419 0.0014 -1.4798 2.0733 -0.3327 -0.1937 -0.3778 -0.1592 -0.0929 0.3419 -0.8863 0.5533 -0.675 0.0976 0.0448 0.3087 1.078 -1.0488 2.329 1.5867 1.8799 2.1236 -0.2108 1.5389 0.6431 -0.5876 0.6725 0.7563 -0.7248 -0.1475 -1.5846 -1.644 -2.3031 2.0717 2.8107 2.38 -0.4021 -0.1592 0.0281 1.3472 0.7506 -1.446 -0.1237 1.117 -1.0761 -0.01 0.89 0.5418 2.0597 1.2345 -1.584 -1.6803 -0.9368 1.6749 1.7622 -1.0193 -3.168 -5.361 0.9881 3.1484 3.4677 -3.5746 0.9019 1.1668 2.6627 -2.6055 -1.1348 -3.1382 -0.5696 -5.0107 -3.5336 -2.7623 -0.4897 -1.318 -5.5991 -5.2734 1.4658 -0.7622 0.8919 1.7375 0.6142 1.4404 2.7651 0.6907 2.7458 0.6712 2.5196 1.6988 3.9399 3.7773 4.589 -2.6059 -0.5445 -2.3718 -3.9804 -0.9264 -0.9205 -5.4941 -3.4073 -3.3074 -4.5824 -5.1969 -6.6839 -6.3421 -4.7327 -5.0206 2.5512 1.0569 1.2202 -1.4014 1.549 2.5137 -5.7721 3.5875 -0.1219 0.5054 3.5525 -0.1514 1.8405 4.5922 3.1268 3.3266 4.7459 4.7347 3.9652 5.5676 9.2658 3.0573 0.488 -2.3985 -2.9174 2.7942 2.6318 -4.1834 -1.0191 2.4558 -4.5993 -6.3501 1.064 1.1027 -0.3878 2.5171 -0.9989 1.9628 -1.778 -0.7681 -1.8874 -2.4042 -0.397 2.7628 -3.1688 -0.9221 4.8078 -3.3213 -2.1998 5.4176 5.5767 6.7961 6.9552 -4.9598 7.5649 -7.0059 -8.311 -7.2425 1.4658 0.5642 -1.0234 -0.4037 2.9889 3.1441 -0.3605 1.7982 3.0182 1.8135 -3.1142 -2.3625 -0.176 0.5361 -1.0713 2.6301 2.0647 3.7831 -4.0466 -0.0598 -2.2388 -3.7977 4.8374 5.1225 -5.3697 7.2576 7.5417 -6.925 -6.3431 -9.011 -8.1287 -8.7969 -6.2978 -7.885 -7.7206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6D26000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.0677 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.966 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15896350364153464141 12107183 9 15167033306633579243 12522641 33 15456954791560956236 12522641 68 15533519352871426430 13248334 5 15319884058436533655 13540713 4 16610740512160365990 13782708 43 15601096638452079466 14150023 79 15460334647191762780 14294032 229 15744628900649497367 15198563 99 15090759300373437582 15230672 131 15671723488673397587 15320294 125 14734121459547834881 15324884 4 17113469058413800471 15351339 4 15179144509135525165 15439362 3 15748005397821327994 15484559 13 15681299157388904078 15890870 6 15601916586237302069 15927050 60 15529576456344512054 17899979 129 15751667862331997461 17980427 26 14884994276242443150 20505436 4 15161128873611378625 20554085 129 14671917864885449057 21033648 29 16247632247590153572 21057603 323 15527888757904404702 21133410 38 15972355291251666269 21639891 77 15672578002913729387 23729398 52 15752800273435828959 4058900 60 15893249801756324189 508706 21 15887904105023533290 5109719 28 15892686800332050317 513202 73 15665821452084608203 563151 97 15168720004588633838 6695519 79 16972726133357285431 6700243 42 17110380732879166192 9849439 229 15889025456486117020 9896288 288 15809089879153159775 9981440 41 16030609568900379799 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 732.6 19.74 8.41 1.27 10.71 10.68 0.1 -38.76 0.64 -14.57 -0.04 0.17 0.45 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1508.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 422.9 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 139 7 160 156 135 155 153 145 26 63 20 14 137 107 16 143 113 154 5 131 118 144 102 92 50 37 100 40 104 61 134 161 158 126 45 162 116 149 91 75 23 82 49 140 129 128 13 85 44 62 164 114 65 21 30 122 147 105 57 69 115 48 68 10 74 165 9 146 96 89 54 15 121 22 79 77 111 59 136 83 17 58 112 157 168 60 119 138 94 109 56 103 142 35 90 55 28 110 18 98 2 132 125 124 99 43 106 73 84 25 80 51 67 64 108 42 41 33 39 47 166 167 150 151 93 53 133 8 123 32 88 130 78 87 11 152 72 12 76 169 36 120 97 31 66 117 52 34 38 24 163 159 95 19 71 141 70 46 86 4 81 101 127 6 27 3 148 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings 38 3 3 0 0 0 0 0 1 3