5289155 -OEChem-05102400523D 96 99 0 1 0 0 0 0 0999 V2000 10.1400 -1.0319 0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0651 2.3604 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -0.1833 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 0.0061 1.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3195 2.9149 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8180 -0.9212 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7749 2.9355 -1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 0.2285 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6504 -0.4265 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8927 1.3872 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0924 -0.0434 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4188 1.5067 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 1.3187 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2940 -1.2284 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 0.2248 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 2.6812 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 1.1807 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 -0.3539 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -0.3339 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -0.4681 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.1521 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -0.3806 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3786 0.5805 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6271 -0.7807 0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1985 1.8139 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6631 1.7679 0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3282 0.5058 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 -0.7271 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 0.6374 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.6774 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -0.4695 -2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3243 -1.9834 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -1.7953 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -0.3800 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3640 3.3957 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8115 -2.8614 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 0.3832 -3.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 -0.9809 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9539 4.5942 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -2.9454 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.0199 -1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 -3.7102 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 -2.3425 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -1.6183 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -2.2977 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 -1.6648 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6169 -0.8118 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5500 -0.0325 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6316 2.4842 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7196 0.7507 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3521 1.4073 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -1.7766 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2135 -0.5754 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0686 -1.9751 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 0.7408 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 2.7201 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6890 3.5627 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6371 2.7978 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 0.2249 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 1.9768 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 1.1891 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6750 2.2307 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2168 -0.8551 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -0.6230 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7448 2.7379 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1546 1.9117 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7097 1.7833 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3792 0.5014 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3487 0.5521 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 1.5286 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 0.6748 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5429 -0.2367 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2246 0.1202 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 0.3586 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 1.7170 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.6029 -3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 -1.9661 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9608 -2.9333 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1841 -1.9891 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7740 -0.9192 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 -3.7188 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 1.3811 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.5279 -3.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.1400 -4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -1.5466 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1996 5.3805 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7885 4.9748 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3303 4.3128 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -4.7603 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -3.2908 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -3.6921 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.5093 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -1.8745 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -2.1364 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 -2.7957 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -1.1557 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 62 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 24 1 0 0 0 0 6 80 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 18 2 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 19 1 0 0 0 0 18 63 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 64 1 0 0 0 0 22 31 2 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 33 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 34 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 41 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 2 0 0 0 0 41 92 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 45 1 0 0 0 0 43 93 1 0 0 0 0 44 46 1 0 0 0 0 44 94 1 0 0 0 0 45 46 2 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 M END > 5289155 > 1.2 > 1 107 13 36 58 53 103 90 10 87 100 78 12 23 104 54 35 115 55 17 61 91 74 105 59 102 18 45 99 28 4 49 110 22 81 92 29 106 68 109 117 66 2 111 14 31 5 52 96 57 95 33 24 67 80 46 72 86 41 32 84 19 50 37 85 3 25 43 27 64 113 88 7 76 34 44 51 60 40 62 82 30 77 98 83 79 112 65 56 101 108 26 75 70 21 71 8 15 39 94 42 9 97 63 116 89 20 93 38 114 16 48 69 6 11 73 47 > 51 1 -0.3 10 0.09 11 0.09 13 0.28 14 0.09 15 -0.19 18 -0.15 19 0.01 2 -0.68 20 -0.15 21 0.71 22 0.08 23 0.14 24 0.42 26 0.28 28 -0.21 3 -0.23 31 -0.15 33 -0.13 34 -0.14 35 0.66 36 -0.09 37 0.14 38 -0.15 39 0.06 4 -0.57 40 -0.14 41 -0.15 42 0.14 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.43 55 0.15 6 -0.68 62 0.4 63 0.15 64 0.15 7 -0.57 76 0.15 8 0.09 80 0.4 81 0.15 85 0.15 9 -0.04 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 > 11.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 37 hydrophobe 1 4 acceptor 1 42 hydrophobe 1 6 acceptor 1 6 donor 1 7 acceptor 3 10 16 17 hydrophobe 3 23 29 30 hydrophobe 5 3 19 20 21 22 rings 6 23 24 25 26 27 28 rings 7 1 8 9 10 11 12 13 rings > 46 > 5 > 0 > 6 > 0 > 0 > 1 > 1 > 0050B4C300000001 > 120.7315 > 71.049 > 10533779 1 18262236601004220517 11050421 43 18341334418115666169 11061554 47 18272936007944334793 11410812 94 18131346437191791903 131241 285 16630525154749932736 13553643 46 18202570575044499569 15065858 18 18202285801126775295 15247644 1 10737276940932044504 15890870 6 16773798113014626590 20105231 36 11602825705224438635 21362267 2 17202753921928451192 21362267 313 18408881812100214018 23729398 52 15430894266598667718 306946 40 18060419101824029759 4516262 110 16845578608373537462 4756326 101 18131070420490558679 6673363 416 12247689270473552627 > 905.57 64.9 3.61 2.39 30.78 2.14 -1.35 47.45 20.57 -15.29 1.72 3.31 -0.5 5.18 > 1899.138 > 511.5 > 2 5 10 $$$$