69644470 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 8 8 8 8 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 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 5 7 9 20 21 37 21 6 10 9 13 8 22 23 14 15 11 12 24 12 25 26 19 27 16 28 17 29 18 30 18 31 32 21 33 34 35 36 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 6 27 19 33 21 2 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 0.3197 -3.9141 0.3917 -0.0571 -0.9987 -1.7801 1.2595 2.5584 -3.1256 -1.563 -3.6898 -2.9084 -1.1899 2.796 3.5283 4.0034 4.7359 4.9733 -0.6473 -4.6032 -0.0892 0.8938 1.407 -0.9708 -4.737 -3.3482 -1.2359 2.0466 3.3542 4.188 5.4909 5.9132 -0.6077 -5.1462 -3.9031 -5.3252 0.7763 -1.135 0.5257 3.6998 3.6636 -1.3142 -0.2658 -1.9336 -1.1891 -0.4794 -2.5763 -1.7416 -2.79 1.0547 -0.3448 -1.3414 0.3473 -0.6493 0.1953 1.8135 1.3195 3.1411 -2.1751 -2.8817 -3.4013 -1.9162 -3.7721 1.427 -0.2156 -1.9946 1.0056 -0.7673 0.7346 1.4735 2.1063 1.7891 0.708 4.5876 0.6612 -0.9022 1.4649 -0.7714 0.3608 -0.1252 -0.054 -0.1548 -0.425 0.547 -0.2388 0.2469 -0.319 -1.2395 0.8361 -1.3333 0.7423 -0.3422 0.6552 0.0611 0.3298 -1.0614 0.4774 0.9334 -0.4704 0.3936 -1.3401 -2.016 1.687 -2.1772 1.514 -0.415 1.685 -0.4697 0.7587 0.6115 1.303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426B0B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411144636493093182 1100329 8 18412268333182297233 11112241 14 16770681134598822480 12166972 35 17822577204711409542 12403814 3 17385723569732245191 12553582 1 18339938051121652016 12788726 201 18268998591822077664 13402501 40 18199740522583327880 14790565 3 18123473778690526817 14955137 171 18196680478480052939 15006816 218 17763459921470570680 17818456 19 18192419780575646682 20510252 161 18195242217790289576 20642791 105 17684911527946930552 20715895 44 17753316583323303253 20905425 154 17691138448963116414 22182313 1 17755281707471982951 23402539 116 18341041961049575670 23419403 2 17974541874500308140 23557571 272 18201438009321538920 23558518 356 17619913859758897443 23559900 14 18194390328824000181 350125 39 18335425699379508911 3680242 22 18334578988614237312 4340502 62 16371299809888011475 5104073 3 18113335323498516722 532947 4 17983004845738728544 81228 2 18198921209461363656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 8.87 3.79 1.05 4.92 3.5 -0.04 -2.21 -1.25 -2.05 0.97 0.65 0.32 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 39 33 50 32 57 4 40 38 27 42 46 35 29 37 10 15 34 30 16 14 7 44 20 55 45 28 36 9 49 47 24 26 3 19 54 8 13 31 11 18 6 52 21 43 56 25 17 51 48 23 41 2 12 22 53 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.28 21 0.71 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 37 0.5 4 -0.57 5 0.08 6 0.03 7 0.42 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 6 5 6 9 10 11 12 rings 6 8 14 15 16 17 18 rings 21 0 0 0 1 1 0 0 1 1