131752087 -OEChem-09042107593D 93 94 0 1 0 0 0 0 0999 V2000 -13.2125 -2.5926 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1466 1.5351 1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 -1.3216 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8612 -1.2126 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1880 -2.0097 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0107 -1.8392 0.7213 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0752 0.2113 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3529 -0.3681 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2107 0.5886 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8483 -1.9467 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2971 -1.1870 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4830 1.9820 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2441 -0.6638 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 1.1638 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1609 0.5511 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -0.4136 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8604 -1.9381 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2140 -0.8752 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.1757 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1718 0.9824 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9367 0.7929 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 1.9618 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7090 -0.7257 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 0.0425 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0836 2.9200 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4008 -0.4795 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 0.8662 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 4.3466 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 2.4692 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 2.0185 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 0.8955 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 1.1052 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -0.2363 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 0.7612 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -0.1289 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -0.5830 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -1.2143 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -1.7033 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.7312 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.0591 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -2.5961 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 0.2989 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 0.1571 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9963 -3.0768 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7956 -1.6866 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4669 -2.2373 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7088 -0.2518 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1999 -0.0850 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7152 -2.9865 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1702 -1.9594 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8620 -1.4703 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2211 -2.2016 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2928 -0.7502 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9420 -0.6063 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5978 1.9606 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4120 2.3654 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6993 2.7072 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7318 -2.4586 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 1.4179 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1922 0.3142 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2342 -2.8158 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8537 -2.1395 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9749 -1.8609 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6854 -1.7950 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7268 -0.0360 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2298 -0.9598 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9404 1.2025 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 -1.1766 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 0.7480 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 0.3139 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 -0.9992 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0879 4.7163 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1181 4.4252 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6390 5.0046 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 3.2036 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 2.9127 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 1.8156 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 2.2833 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 1.8487 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 0.3462 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -1.2425 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 1.5853 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 0.8659 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -1.8197 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -1.5234 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -2.6595 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.7392 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -1.9516 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -2.6017 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -3.3403 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -2.9423 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.3192 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 1.0688 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 58 1 0 0 0 0 2 20 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 46 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 12 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 22 3 0 0 0 0 15 20 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 67 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 32 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 33 1 0 0 0 0 31 79 1 0 0 0 0 32 34 2 0 0 0 0 32 80 1 0 0 0 0 33 35 2 0 0 0 0 33 81 1 0 0 0 0 34 36 1 0 0 0 0 34 82 1 0 0 0 0 35 37 1 0 0 0 0 35 83 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 42 1 0 0 0 0 39 87 1 0 0 0 0 40 43 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 43 2 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 M END > 131752087 > 1.2 > 8 42 58 49 68 62 80 105 2 110 121 103 59 44 117 91 109 35 93 64 60 7 76 89 73 102 30 29 14 83 1 95 94 111 84 52 63 43 114 66 11 96 71 122 13 115 86 78 21 118 53 119 34 79 55 36 112 116 104 107 23 15 113 88 56 65 33 77 87 57 85 81 46 82 27 75 51 74 38 20 41 101 40 19 28 100 67 24 37 70 97 108 10 98 12 39 69 54 47 120 48 31 106 50 9 25 99 90 32 72 45 5 6 16 18 61 92 26 4 22 3 17 > 51 1 -0.68 12 0.14 13 0.14 14 -0.06 15 0.06 16 -0.14 19 -0.14 2 -0.57 20 0.49 21 -0.14 22 -0.06 23 -0.14 24 0.14 25 -0.07 26 0.54 27 -0.12 28 0.14 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 0.14 39 -0.15 4 0.14 40 -0.15 41 0.14 42 -0.15 43 -0.15 58 0.4 6 0.28 67 0.15 68 0.15 7 -0.07 75 0.15 79 0.15 8 0.14 80 0.15 81 0.15 82 0.15 83 0.15 87 0.15 88 0.15 9 -0.28 92 0.15 93 0.15 > 9.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 38 hydrophobe 1 41 hydrophobe 3 13 17 18 hydrophobe 3 4 10 11 hydrophobe 6 13 15 16 19 20 21 rings 6 4 5 6 7 8 9 rings > 43 > 0 > 1 > 8 > 0 > 0 > 1 > 769 > 07DA609700000008 > 133.7272 > 60.9 > 10580692 12 18335421231853943844 11061554 47 18410288087192733060 12013929 94 18410013239545108779 12559415 86 14836133130286170496 13008946 335 17748547026668301370 131240 100 18201998841439618816 14344974 52 18342737425465202972 15061470 23 17989487415850537993 15152005 290 18407761438845492462 15219723 13 17313376783452888122 15274700 256 18335420188904780793 16728433 110 17775282785832162040 21057603 130 17458067076671777703 232437 2 18408604755947940039 24893992 56 18408040736811510232 3092352 35 18040152912017295034 5381727 24 18334295370744270711 6673363 416 18413106131257803833 > 867.31 73.82 2.83 1.27 17.13 1.7 -0.07 -4.92 7.6 -9.04 -0.31 2.47 -0.01 1.95 > 1784.553 > 494.6 > 2 5 10 $$$$