69738712 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 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 21 22 23 23 24 24 26 27 27 28 28 29 15 19 12 16 20 39 20 21 22 26 29 25 45 25 17 21 37 19 22 38 13 17 30 14 31 32 15 18 16 33 34 35 36 19 20 23 25 24 40 26 41 27 28 42 29 43 44 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 12 2 13 17 30 3 1 23 21 40 24 26 41 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 -3.0158 0.585 -3.0717 -4.6441 3.6829 -5.5855 7.6348 -8.0733 -7.9255 3.0435 -5.2508 0.6572 -0.6893 -1.8116 -1.6074 -0.2914 1.7893 -3.1626 -3.9276 -3.7039 3.8953 -5.9805 5.129 6.0581 -7.4387 7.3077 8.2853 9.277 8.8344 0.8803 -0.8222 -0.6907 0.1715 -0.3921 1.6238 1.8622 3.3048 -5.767 -3.4535 5.2478 5.9145 8.2907 10.1988 9.2351 -7.5215 -1.524 -0.078 3.3155 2.4433 1.5637 -2.6896 -1.1717 -2.6015 -0.3624 1.2162 -0.3785 0.9714 1.7208 0.7389 -0.5849 -1.1552 1.9086 0.9849 -0.1614 2.2619 1.099 -1.582 0.3283 0.1223 -1.4229 -0.6311 -0.896 -1.6473 -1.7884 0.5156 2.3088 2.4062 -1.7117 -1.8208 2.3132 2.7443 0.7868 0.4468 4.1747 -0.0574 0.5172 -0.5899 -2.0376 -2.2729 -3.3589 -0.5528 -1.4975 -0.203 1.1876 1.2557 -0.1742 -0.6497 0.4453 0.8753 -0.9534 0.2249 -0.5128 -0.4606 -0.3743 -0.7041 -1.1123 -0.9077 0.0032 -0.0498 0.3948 0.1405 0.1515 -0.1853 0.7598 0.5369 0.5535 1.4842 0.8096 -0.4853 0.4621 -1.3776 0.3938 -0.2901 -1.9749 -1.9124 -0.2034 -1.8364 0.5209 0.0769 -1.1925 1.7626 2.5211 1.2161 -1.3637 0.1544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042820D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846217803772003336 10076449 9 11458430124830880053 10299344 5 18259988150752679780 10319926 262 18273206496363346376 10533779 47 17203340987659333254 11387372 6 18261391186876167646 11409948 41 14707753015689417770 11456790 92 17346604092350205043 12592606 108 18186519899954035918 12838863 1 18270396222406193775 13668630 136 17458339771052572394 13673619 4 17894344489125268684 13947934 56 18260824899632846588 14420673 8 18412824656195813694 150020 25 12252189559107404946 15064986 96 17488746662752225142 15183329 4 17095522869255002042 15198563 99 15791995789161238647 1818759 1 17894917338340114082 19427546 20 9583509919919302053 19841028 212 18040996301828322536 2026 5 18187359888421179378 20982279 24 17604727663234266235 21150785 3 12829202286915816775 21267235 1 18334294275517047732 21304304 249 18261113010249353926 21987483 16 17912356838861756963 23522609 53 17970094191992174604 23569943 247 17824813439933185250 23576562 1 13335317431925275139 3383291 50 18409448107052690194 3504750 166 18272080652053936079 406291 66 18261671566435368051 445580 126 13398632753882608282 4616759 239 17418104239190404443 5104073 3 17988090976248976299 559249 180 18408601439890595060 9831232 110 18270123393346103182 9896288 288 18340207367405059937 9953998 17 16988560225736052303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.74 28.22 2.77 1.1 37.43 0.65 0.04 -22.73 9.86 -3.86 0.14 0.83 0.03 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.592 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 14 17 36 28 48 4 21 24 57 55 20 34 59 47 29 58 35 32 52 53 40 19 33 41 7 6 30 38 56 45 5 2 42 26 44 9 54 22 31 13 50 8 27 10 51 39 16 11 49 15 12 3 37 46 23 43 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.46 17 0.3 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.11 25 0.72 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.28 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 8 9 25 anion 5 1 14 15 18 19 rings 5 7 26 27 28 29 rings 6 2 12 13 14 15 16 rings 29 1 0 1 1 0 1 0 1 8