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1 1 1 1 1 1 19 1 20 26 41 1 1 20 6 19 27 42 1 1 21 1 23 2 43 2 1 22 2 24 32 44 1 1 23 7 21 25 45 1 1 24 8 22 25 46 1 1 25 9 24 23 47 2 1 26 3 19 35 48 1 1 27 17 31 20 49 2 1 28 18 29 30 50 1 1 29 4 5 28 51 1 1 30 10 33 28 52 2 1 31 3 11 27 53 1 1 33 12 30 34 56 1 1 34 5 33 36 57 1 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 75 76 77 78 -2.2994 -0.0423 -3.6622 2.3684 2.5009 -1.6259 -1.7886 1.1664 0.4902 3.2412 -4.3125 0.6901 -4.1686 0.3426 -2.882 6.5737 -3.6526 4.4889 -2.413 -2.7602 -0.9797 1.31 -0.9517 1.4512 0.4706 -3.4929 -3.1272 3.7607 3.199 2.647 -4.1389 2.2052 1.8253 1.3803 -3.127 0.7123 -3.4814 5.8375 -4.1053 6.3498 -1.4687 -3.5726 -0.7555 1.5544 -1.3724 2.4754 0.7766 -4.4537 -2.2159 4.4717 4.0451 2.0016 -5.1159 1.7613 3.1902 2.4178 0.6678 -2.2066 -3.0044 -4.2165 3.9682 1.4064 -0.1833 -0.8391 -1.4397 0.3254 1.4056 3.8224 -5.188 0.136 -3.9138 -0.0843 -5.1495 -4.071 -3.5526 6.3066 7.3859 5.7428 -2.3307 -1.9875 0.3194 -0.3341 1.5437 0.09 -5.1086 -3.6373 -6.0243 3.2709 2.5141 3.6725 -1.8075 2.1151 4.2134 0.8402 2.1698 0.7362 -1.0293 -0.0492 -2.8526 -2.4511 -4.2492 -3.8047 -4.8086 -1.0122 1.3316 1.5536 0.7076 2.3436 1.2185 -1.3812 3.1245 2.222 -1.889 3.0146 3.5415 0.4506 4.1636 -0.3999 -0.7043 -0.4543 -2.9115 -2.5573 -4.2347 -4.1859 -5.0561 -1.3647 1.8177 2.2751 0.2634 1.6862 0.8792 -0.9825 -1.8062 3.9658 1.4748 -1.5361 -2.9354 1.7298 0.3114 3.7452 3.5318 0.19 -5.133 -3.1572 -6.3523 3.8631 2.5238 2.9344 -2.3701 2.6388 3.8511 5.2534 3.8543 0.1669 -0.6898 -1.3049 -0.0748 -0.5611 2.0692 -0.1342 -1.5695 -1.4863 0.2269 -2.5553 -1.3008 2.1061 1.642 0.8305 3.7285 -3.1411 -0.3296 0.4158 -1.1341 1.4466 0.4947 -0.6282 0.0782 -0.46 -0.5469 -1.1649 -0.5578 1.5796 -0.0763 0.5035 -0.6435 1.1954 1.0694 -1.074 0.165 -0.9918 2.7729 -2.1122 -1.165 1.3185 -2.3855 2.45 0.9564 -1.244 1.152 0.6055 -1.5588 -1.0936 0.4663 1.1806 0.299 0.0772 -1.1836 1.7903 0.7017 -1.9938 -1.2993 -0.2148 -0.632 3.25 2.4779 -1.856 2.2089 -2.5407 -1.7554 -0.9279 1.1343 -2.639 -1.3004 1.5992 2.0644 1.1368 4.4795 -3.8404 -2.476 -2.3023 -3.2769 3.3842 2.2543 2.5434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367F0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.3575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17399223162560274508 12156800 1 15681733176339343597 12422481 6 18262226717508336600 12633257 1 18126577940227178954 150020 26 18120400703545225419 15274700 34 18043822090342466083 15351339 4 16747902097013180977 15444296 8 16443343144117844589 15815584 197 18268999682817468454 15968369 26 17971478390213281581 17818456 19 17909547603816834014 19246450 95 18194095484020825618 20764821 26 18198067069637370721 21033648 29 18270976682001595440 21133410 52 16178182004193006968 238918 7 18338229354412737692 4403749 210 18337935866956670080 45266715 3 18051386523497644653 469060 322 17256239874538798969 508706 21 18340208587091213662 5171179 24 17113240158237124989 6371009 1 18270392914315712583 9981440 41 18337378354093468875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.31 10.21 7.73 2.73 9.57 7.18 -0.96 -7.61 -7.19 -3.2 3.76 -1.27 -0.13 3.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1477.554 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.8 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 38 37 6 40 39 32 43 34 17 26 18 31 35 22 36 30 5 9 23 33 25 29 7 42 11 16 27 24 4 21 12 20 13 41 14 2 3 10 19 28 8 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.3 28 0.3 29 0.56 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 6 -0.68 60 0.37 61 0.37 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 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 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 21 22 23 24 25 rings 6 3 19 20 26 27 31 rings 6 5 28 29 30 33 34 rings 40 15 15 0 0 0 0 0 1 4