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-3.0947 6.2614 0.7222 5.5946 4.0855 -1.7947 3.3655 -2.2448 -2.6212 -4.8042 -1.4648 -3.7268 -5.3232 -4.0126 -0.0913 1.4507 1.7595 1.7287 -1.6195 -2.0897 3.8828 -2.5994 -5.3668 -6.2262 5.8517 -4.2043 -2.6653 -2.6081 -3.8923 7.2934 -1.5873 1.5934 0.0528 6.0455 3.9281 2.1236 -4.3546 -4.1505 -1.5928 -0.9336 3.4811 3.7839 6.6594 5.1712 -0.5293 -4.8469 6.8434 6.7661 -0.2412 1.783 1.4876 -1.093 -1.5556 -0.1245 -1.451 -0.3591 -4.3895 1.5773 0.6008 -2.9548 3.6212 4.3083 -1.4365 0.5747 2.171 1.6436 -0.6592 -4.9863 2.1778 1.1062 1.2402 -2.1722 -1.1019 -1.6959 -3.3593 -3.933 -2.847 -2.142 -0.5991 -1.9704 -0.6434 1.1608 2.1676 -0.3801 3.5726 -0.1436 3.9613 2.835 -0.1035 0.7277 0.8047 0.5247 2.7124 1.5199 -2.5092 -0.6534 -2.0599 -3.0596 -4.3897 -3.2799 -2.4641 -3.1922 0.1771 -2.0429 -1.1464 1.072 1.8422 -1.3731 4.313 0.092 -1.0445 -0.9631 -5.4058 -5.7313 4.8566 3.0428 0.2176 -4.7177 1.3681 1.212 0.6449 -0.4886 -3.8216 1.2453 2.7951 3.634 2.4951 2.54 1.4883 1.2181 1.0562 3.4266 4.6283 -1.4107 2.3203 1.464 0.305 1.8857 1.5862 0.204 0.7944 2.4577 1.5591 -0.222 -0.7758 -0.5792 1.4649 0.7897 0.0121 -1.2428 4.4201 -1.4264 -3.0643 -1.0105 -2.0627 2.0433 1.3365 -2.8267 0.1738 -0.247 -0.5015 -0.7956 -1.0455 -1.5087 1.2025 1.3756 0.8049 2.696 0.3298 1.4862 0.3242 1.0013 0.5936 -0.304 -1.3525 -0.7311 3.1954 -1.7748 -1.8728 -2.1453 -2.7761 1.1876 -1.1794 0.4466 -1.7348 -0.1222 -1.6411 -2.4917 1.3963 0.7369 -0.2741 3.4755 0.0187 2.2876 -0.1295 1.7784 -0.3259 -1.123 1.2227 -2.1806 -1.7427 -0.7306 -2.077 -0.5437 0.5751 3.364 2.481 -2.7615 -2.2676 1.108 2.38 2.8535 -2.7006 -1.5095 -2.3943 -3.7879 1.5688 2.2219 1.6393 -0.8045 -2.0641 -1.3952 4.7112 -3.201 -3.4741 -3.5605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000286CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.4393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 182.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18058178241466134449 10670039 82 18408044005165519162 11049842 53 17839163135199774299 11513181 2 18124311606007145022 12422481 6 17606659355050824872 12788726 201 18409160030974541159 13761468 95 18044661893154324244 14068700 675 18263915712769942973 14840074 17 18260552208596887661 14955137 171 18048606108115742299 15021287 119 17678446468922982010 15264996 74 17752733966587578636 15297060 5 18127971901907092881 15406563 228 18196382416582712622 15419009 47 18268162955138929766 15513586 35 17677064549978457516 15968369 153 17971497292765614848 17974551 9 13990280789332764809 19311894 1 18410858729073456804 21033650 10 18409172121449891722 22122407 14 16515951593259455967 22907989 373 18193249959288485991 23536364 44 17489591125772365250 3388396 114 17758975000914797796 46194498 28 17274249686329189864 581034 39 18411142407057192990 6608658 132 18334856151385864367 6700243 42 17987254385176175974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 757.26 12.46 5.64 3.24 17.33 0.96 -1.42 -1.51 5.91 -9.94 1.89 1.26 -0.99 -3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1570.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 23 15 25 24 18 8 22 12 13 17 19 11 6 14 16 21 2 4 26 5 28 9 20 27 10 29 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.99 16 -0.99 17 -0.99 18 -0.99 19 -0.99 2 -0.56 20 0.28 21 0.28 22 0.27 23 0.28 24 0.27 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.27 32 0.56 33 0.28 34 0.27 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.27 5 -0.68 58 0.36 59 0.36 6 -0.56 61 0.36 62 0.36 66 0.4 7 -0.56 71 0.4 72 0.36 73 0.36 78 0.36 79 0.36 8 -0.68 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.36 86 0.36 87 0.4 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 36 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 26 27 28 29 rings 6 20 21 22 23 24 25 rings 6 6 30 31 33 35 36 rings 6 7 32 34 37 39 40 rings 42 19 19 0 0 0 0 0 1 1