9917980 -OEChem-04262419403D 94 97 0 1 0 0 0 0 0999 V2000 -2.2404 1.5645 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.5711 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 3.7551 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 1.2764 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 2.4334 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -1.6148 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 4.8381 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.6890 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 6.8768 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 2.1880 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 5.5302 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 3.9526 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -5.2328 2.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -2.1122 -3.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -5.8983 3.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -4.8250 -3.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.3246 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6310 -0.8663 -0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9345 1.1735 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 0.0476 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -0.5950 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -1.1246 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 2.9418 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1675 0.2310 0.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9913 3.1616 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4002 -0.6730 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3351 4.6433 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6806 0.1354 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5453 5.5004 0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7339 1.3415 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0558 5.1511 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4257 2.1337 -0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3300 -2.0109 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -2.1091 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 5.9099 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 3.2742 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -2.9841 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -1.6570 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -2.3449 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -3.4703 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -4.2912 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -2.5660 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -3.6523 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -4.3794 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -4.6254 2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -3.9272 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -4.8093 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 -0.7064 -3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -0.8517 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.8453 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.7750 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.3626 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 1.0107 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.2251 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.3437 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 0.0697 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.1790 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -1.5020 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 3.1856 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.6618 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 2.7515 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -1.2517 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 4.9795 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 0.4491 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 5.3531 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 1.0031 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 5.3921 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 2.5652 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 5.6516 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 6.9923 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 2.8895 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 3.9879 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 2.7772 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -1.1206 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 4.5312 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -0.9987 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 7.0208 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 2.5048 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -2.6650 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 -0.5872 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -1.5962 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -3.8348 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -3.8989 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -5.4372 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 6.0212 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 4.6706 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -5.9428 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -5.7181 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -5.6855 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -4.0632 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -4.4686 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -0.5243 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.1507 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -0.3479 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 25 1 0 0 0 0 5 73 1 0 0 0 0 6 26 1 0 0 0 0 6 74 1 0 0 0 0 7 27 1 0 0 0 0 7 75 1 0 0 0 0 8 28 1 0 0 0 0 8 76 1 0 0 0 0 9 29 1 0 0 0 0 9 77 1 0 0 0 0 10 30 1 0 0 0 0 10 78 1 0 0 0 0 11 35 1 0 0 0 0 11 85 1 0 0 0 0 12 36 1 0 0 0 0 12 86 1 0 0 0 0 13 41 1 0 0 0 0 13 47 1 0 0 0 0 14 42 1 0 0 0 0 14 48 1 0 0 0 0 15 45 1 0 0 0 0 15 87 1 0 0 0 0 16 46 1 0 0 0 0 16 88 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 33 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 34 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 41 1 0 0 0 0 37 79 1 0 0 0 0 38 42 1 0 0 0 0 38 80 1 0 0 0 0 39 43 2 0 0 0 0 39 81 1 0 0 0 0 40 44 2 0 0 0 0 40 82 1 0 0 0 0 41 45 2 0 0 0 0 42 46 2 0 0 0 0 43 45 1 0 0 0 0 43 83 1 0 0 0 0 44 46 1 0 0 0 0 44 84 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 M END > 9917980 > 1.4 > 1 34 58 100 82 22 90 84 53 102 32 89 91 41 61 88 44 4 31 75 10 99 28 92 16 86 45 25 96 52 98 87 2 36 81 29 49 17 70 60 35 40 93 13 95 54 97 73 18 43 85 51 101 71 76 63 23 42 83 55 5 72 57 37 8 103 78 67 50 30 79 27 24 19 77 80 39 11 21 46 33 68 94 64 74 14 69 47 7 38 65 6 66 59 62 48 12 9 20 15 56 3 26 > 62 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.36 14 -0.36 15 -0.53 16 -0.53 19 0.28 2 -0.56 20 0.28 21 0.14 22 0.14 23 0.56 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 -0.14 34 -0.14 35 0.28 36 0.28 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 0.08 42 0.08 43 -0.15 44 -0.15 45 0.08 46 0.08 47 0.28 48 0.28 5 -0.68 6 -0.68 7 -0.68 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.15 8 -0.68 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.4 86 0.4 87 0.45 88 0.45 9 -0.68 > 17.4 > 29 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 14 acceptor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 17 18 21 22 hydrophobe 6 3 23 25 27 29 31 rings 6 33 37 39 41 43 45 rings 6 34 38 40 42 44 46 rings 6 4 24 26 28 30 32 rings > 48 > 12 > 0 > 0 > 0 > 0 > 1 > 5 > 0097561C00000001 > 156.317 > 147.334 > 11227688 84 17834680774332667028 11297750 10 17332586315793002979 11763715 3 17909277119745596836 15513586 35 17909287002365631080 15775530 1 17837247833166943147 17980427 26 17900535683886632607 19319366 153 18120092780276736913 27425 322 18190744120084655735 376196 1 17980776938569089229 469060 322 17772200953139021534 550186 7 18265923339419196019 > 893.91 13 11.62 4 34.48 12.58 -1.12 9.62 -4.45 -17.3 7.1 -5.39 -7.99 -3.21 > 1866.9 > 501.4 > 2 5 10 $$$$