69794698 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 35 8 8 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 4 15 30 15 5 6 16 7 17 18 8 9 12 19 20 10 11 13 21 15 22 23 14 24 25 26 27 14 28 29 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 4 1 5 6 16 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 -0.0843 -1.9631 -1.0769 -0.5776 -1.5832 0.6977 -2.117 1.0945 1.4838 0.2695 2.2774 -3.1858 2.6668 3.0635 -0.9654 -1.1191 -1.142 -2.4303 -1.3055 -2.5628 1.1983 -0.0006 0.8543 2.5999 -4.0339 -2.7831 -3.5586 3.279 3.9843 -2.764 1.9719 -2.6902 -2.0677 0.9491 1.7711 0.5597 1.0008 -0.7751 1.5572 -1.8603 -1.1124 1.7947 1.2199 -0.1149 -2.2037 0.1031 2.7174 2.0464 0.7637 0.0583 2.6043 -1.6061 -2.7862 -2.1476 2.0146 2.7426 1.2249 1.9964 -0.3774 -2.9093 2.6561 0.8492 -1.1461 1.0496 0.2331 0.3434 -0.9788 0.2625 -0.2334 0.8724 -0.3952 -1.7142 -0.8912 -0.9721 0.0645 1.4743 -0.1041 0.8758 -1.6747 -0.6456 -0.1849 1.9034 0.95 -0.4694 -1.0579 -2.0852 -2.571 -1.3405 -1.4848 0.327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428FB8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.6549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18048620371369069476 12423570 1 8713773411565596162 12716301 132 17905293545656801209 14251745 187 17979062018584438221 14614273 12 18193010428577415420 14761567 1 18343866623521891608 14817 1 15330633859066727769 15210252 30 17462258529863783959 15279307 12 17051623552322798065 15490181 8 17840331933503063258 15906896 17 17200267787638629705 16945 1 18411704257646399888 20473742 2 17098889439723956495 21160774 45 18337129907172586841 21339142 149 17488475070273124728 21339142 36 17773045369737324088 21452121 99 18189591965322164315 22802520 49 18194119844088513847 23382010 3 18339065047585011093 23388829 49 17328295845237395994 23419403 2 17628631152810638264 23559900 14 18341057320807090142 2748010 2 17982441895563390680 298252 57 17895752889851955356 3060560 45 18043517327092714493 353137 74 18044659943080623398 430814 3 17267258733380044304 68419 9 17098021040428725265 81228 2 17973740347640426112 8272917 22 17476107647557389105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 302.9 3.88 3.01 1.86 0.4 2.04 0.77 -1.3 -2.88 0.89 1.04 0.96 -1.11 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 600.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 98 8 54 58 88 43 61 84 92 46 74 13 16 44 4 64 53 68 94 95 17 35 21 32 7 48 100 27 77 101 99 20 37 11 59 33 55 80 56 10 62 81 18 50 3 96 47 39 75 79 73 71 83 49 67 86 15 6 29 52 82 2 42 5 38 89 36 28 57 78 22 14 97 66 25 70 91 76 72 85 30 45 19 9 51 65 69 41 24 31 40 93 34 26 60 87 12 90 63 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 0.2 11 -0.15 13 -0.15 14 -0.15 15 0.66 2 -0.65 21 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 0.37 6 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 6 6 8 9 11 13 14 rings 15 1 0 1 0 0 0 0 1 1