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16 39 1 1 27 2 29 23 66 2 1 28 3 29 26 67 2 1 11 6 14 17 20 52 3 1 20 17 57 22 23 26 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 8.485 -5.7086 -6.7622 1.1021 2.4309 0.2298 1.9881 0.5067 1.174 3.4851 -1.1636 0.5664 -0.2276 -1.181 4.7491 3.8271 -2.2881 5.4582 6.666 -3.6052 7.4182 -4.7319 -4.7077 6.5339 8.0427 -6.0636 -5.6717 -7.079 -7.0817 -6.3913 2.8517 0.6504 2.5944 2.0883 0.3246 -0.1138 1.7201 1.6885 3.0866 1.1308 0.6174 -0.4803 -0.6703 -0.1325 -0.8543 -2.1502 5.4598 4.4847 3.0918 4.7751 3.9511 -2.1677 4.7649 5.7796 7.3742 6.3415 -3.7248 -4.9952 -3.7402 5.731 7.1232 6.0857 8.6692 7.2853 8.7002 -5.3027 -8.0918 -7.7288 -7.5032 8.9778 -7.3946 -5.675 -6.3251 -6.809 2.3094 3.3296 0.8082 -1.2836 -0.5015 -0.1888 0.9093 1.0481 -2.4939 -1.1124 -0.6882 -1.7402 -3.0208 -1.9232 -0.2358 -2.537 -0.124 0.0844 0.9985 -0.6329 1.4465 -0.0682 1.186 2.2701 0.2721 -0.59 2.2516 0.4322 1.6758 -1.8812 -0.4035 0.0416 1.6791 1.0509 1.9757 1.0747 -3.3384 -2.2123 -1.187 -2.5909 -0.9445 -2.0563 -3.5145 -3.7938 -1.6167 -2.3981 -0.734 0.7055 -3.2635 -2.8552 -2.6159 0.7485 0.5846 -0.8465 0.4967 1.8941 -1.5079 0.9186 1.6753 1.6732 2.6991 3.1167 0.6269 -0.4003 -0.3065 2.6467 0.0124 2.45 1.4338 2.5886 -2.2371 -2.6144 3.9958 0.0076 0.385 -1.315 2.0224 -0.3757 -0.5147 0.2871 -0.9667 -0.5697 0.5773 -1.4266 0.5575 -1.757 0.935 1.435 -1.5528 -0.9827 0.0958 -0.2305 -0.467 0.3871 0.8028 -0.0751 -0.9124 1.7398 1.5594 0.2245 -0.3854 0.6814 -0.2135 0.0547 0.4958 1.2807 -0.4766 -2.0488 -0.0169 -1.4723 0.1574 1.5051 -2.447 -2.1501 -2.5073 -1.7097 0.0614 1.7073 2.4382 1.5784 -2.2255 -2.0508 -1.3327 -1.4331 0.1018 -0.5284 0.4497 0.2474 -1.1406 -1.0147 1.0118 -1.9399 -1.0244 2.1826 2.5588 1.2074 2.3861 1.9734 0.9008 0.5689 0.6962 0.2177 -1.198 1.1755 0.266 -0.3022 -0.9661 2.5728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00020BB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18272369754654777725 11315181 36 17632298965789148633 11456790 92 18338222805437223832 12035758 1 17967816067626644532 12838862 33 18113609076656752893 13673619 4 7853577903063492422 13782708 43 8430312420286181124 14028597 1 16877935010706888256 14251764 18 17313104172386211916 14344974 204 8357666605151666921 14556957 393 15697732479330838640 14598715 104 18411409601167703193 14767858 380 14908184157577363982 15183329 4 17022907847558081527 16994733 274 18060136544083193634 18608769 82 18187378653459810603 20554085 129 18412819197182059546 21033648 29 18260274044248749402 21130935 74 18334013852349240010 21315759 40 14851894672614957001 21424621 283 18407759226963423066 21521721 280 18060706078237485470 21781051 124 8430312459611235240 23576562 1 14260767543472969273 24771293 8 18408603695086035812 2838139 119 18409726304652193333 34797466 226 17203619159589051390 4093350 32 17846222124983818302 4169191 19 18131353003125661593 4340502 62 18259987067988904814 504579 68 14117799124064490400 5104073 3 17386574527666187697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 24.01 2.95 1.5 8.82 0.02 -0.12 -18.49 -6.24 -0.32 -0.05 1.09 -0.01 2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1232.959 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 13 9 8 16 6 10 15 14 12 3 4 11 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 11 -0.28 14 0.14 17 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 52 0.15 57 0.15 6 0.14 70 0.4 71 0.15 72 0.15 73 0.4 74 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 24 25 hydrophobe 4 10 15 18 19 hydrophobe 5 4 5 6 7 8 rings 6 22 23 26 27 28 29 rings 6 4 6 9 11 13 14 rings 30 6 6 0 2 0 2 0 1 1