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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.3638 -4.3481 0.766 7.675 5.5201 -0.6518 2.8626 4.6713 -4.7345 -2.7542 -4.7542 3.5173 2.6765 4.8563 4.0157 1.585 1.8799 5.9497 2.6117 6.3122 -0.5935 -1.2773 -1.3004 -2.6737 -2.6891 -3.3989 -3.4172 8.1846 -5.3396 -1.4513 -3.1564 -2.6236 -4.0888 -3.0233 -4.4883 -3.9557 2.8753 3.7316 2.266 1.9753 5.5516 5.2858 3.8203 4.6628 1.0462 0.9293 2.4411 6.7423 5.8754 2.0699 2.7216 3.6175 -0.7141 -3.2851 9.2765 7.8524 7.8641 -1.9159 -6.4156 -0.7724 -1.9458 -2.1556 -1.8969 -4.508 -5.2115 -5.9829 -6.1226 2.5914 -2.4119 -3.0907 4.9817 1.5786 -0.5668 2.6586 -0.9672 0.2697 0.7682 0.7919 0.2185 0.2434 2.1006 3.2832 -1.0869 4.4156 -2.3134 2.6109 1.4223 3.8059 1.4347 3.81 2.6352 0.2822 -3.5329 1.4748 6.1612 -2.2765 -3.3548 -2.4989 -4.6555 -3.7997 -4.878 -0.068 1.3606 1.415 -0.0369 1.0525 -0.4071 -0.372 1.074 1.3244 3.688 2.9805 -0.3313 -1.4247 4.7678 5.2671 4.1156 0.4933 4.7169 -3.493 -4.4677 -3.4817 -0.929 1.5003 6.9994 6.3646 6.1294 -3.1803 -1.6774 -3.9736 1.3975 -0.7993 -0.4488 -0.1853 0.277 -0.5971 0.1393 -0.5567 0.1842 0.4295 0.4997 1.1735 -1.0861 0.6698 -1.5905 0.6202 1.5586 -1.0378 0.8471 -0.2383 -0.2922 -0.0567 -0.3665 0.1044 -0.2052 0.0316 0.3422 0.5444 0.4099 -0.6584 0.1218 0.8282 -0.8916 0.5216 -1.1983 -0.4917 1.4832 2.0685 -1.8895 -0.918 0.5014 1.4614 -2.4772 -1.904 1.1786 1.9283 2.4479 -0.9824 -2.079 -0.0351 1.527 0.5369 -0.0292 -0.2547 0.5099 0.0829 1.5893 1.0031 0.5318 -0.8475 0.2976 -1.4967 1.619 -1.4663 -1.9896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F417E00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.4453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17834118541649262263 10940486 97 18189345571955339436 11374522 175 17546719822034432247 117089 54 18267589185725312222 11828042 200 17903094549099474326 11963148 33 18267864072585466836 12202916 173 17987226729691612589 14444916 359 17908155282487821641 14866123 147 18411704279522422875 15320294 125 18044095657624793854 15320467 1 18266459815173437106 15419009 47 18265333911504604866 15439362 3 16822208187729911268 15803439 3 17391603637453097925 15911013 46 18266176317124016820 17492 89 18196934602698613023 17909252 39 17545884184516859913 19301676 85 18410285948256594559 19311894 1 18408885157167392363 19315092 285 17486501678391963090 19611394 137 18129377108844498266 21133410 58 17621308470322694143 21703447 108 18125714845074127056 23516275 137 17182241127329548496 23559900 14 18411414012110146456 23569914 152 17911206690155780839 23572383 38 17905875234826789123 32027 91 18341325673392562696 3383291 50 18268150868620306401 4017518 198 17903632990967347357 437795 96 18271530780044127662 44062 13 18412831295477041379 44880168 125 18412548704104103323 463206 1 18410579448761613906 49967989 163 18197513831348512502 50080093 196 16542422692709132414 56633871 153 18267314308207797331 613672 6 17978212083179967827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.08 15.88 10.47 1.15 30.08 4.53 -0.01 21.72 0.9 -10.29 -0.37 0.43 0.31 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1457.947 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 48 101 47 50 125 122 72 9 123 31 42 109 56 70 120 69 83 103 90 102 78 22 96 59 10 82 118 33 63 60 124 106 92 80 75 53 91 127 128 73 54 81 7 87 14 108 71 65 77 114 112 24 17 32 99 115 97 105 95 64 94 25 98 57 61 58 16 6 88 26 110 74 117 45 100 55 52 104 39 62 119 49 68 40 79 66 51 67 113 41 116 107 121 12 18 3 35 21 43 30 34 111 20 89 29 84 86 36 4 27 28 46 37 11 93 44 76 8 38 85 13 1 126 2 15 23 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.6 11 -0.62 12 0.27 13 0.27 14 0.27 15 0.27 16 0.55 18 0.33 2 -0.19 20 0.66 21 0.08 22 -0.15 23 0.08 25 -0.15 26 0.31 27 0.41 28 0.28 29 0.47 3 -0.36 30 0.28 31 0.1 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.19 4 -0.43 5 -0.57 53 0.15 54 0.15 58 0.4 59 0.15 6 -0.36 63 0.15 64 0.15 65 0.15 7 -0.81 8 -0.81 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 19 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 3 10 11 27 cation 3 9 11 29 cation 6 21 22 23 24 25 26 rings 6 31 32 33 34 35 36 rings 6 7 8 12 13 14 15 rings 6 9 11 24 26 27 29 rings 36 1 0 1 0 0 0 0 1 3