51751395 -OEChem-05032420583D 58 59 0 1 0 0 0 0 0999 V2000 -2.0160 0.2752 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.8831 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -3.6388 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -1.3329 0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 0.8843 -0.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -0.1466 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0192 1.4559 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 0.9363 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 0.3372 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.0849 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 1.9629 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 0.3802 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 2.6243 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.9640 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 1.9184 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.6415 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 1.9737 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 2.9557 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -1.0841 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 2.9281 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.0768 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -2.8343 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 4.0349 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -0.4248 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -2.8686 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -0.8456 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -1.7321 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -3.0370 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -0.4251 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 0.9089 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -1.9133 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -0.1980 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 2.4015 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 1.1488 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 2.7280 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 0.7675 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -0.4916 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 0.0267 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 3.1416 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 3.3597 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 2.3097 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 1.9418 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 1.9978 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 3.6855 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -1.0812 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 0.1647 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -0.1160 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 3.7046 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 4.3009 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 4.9470 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.2733 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -2.1164 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -2.6820 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -3.8485 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 -0.5396 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -2.3088 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -3.0447 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -3.2133 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 51751395 > 1 > 2 34 55 72 40 50 1 127 75 45 101 81 5 58 35 89 77 64 109 124 71 36 129 56 49 123 10 120 15 11 48 126 99 37 52 132 94 122 42 28 103 83 92 18 23 16 43 74 19 59 63 38 87 60 53 62 134 91 113 54 22 3 125 57 76 39 106 66 73 65 98 111 9 131 17 32 68 118 79 7 133 116 84 115 85 41 82 4 93 107 70 110 100 12 46 105 119 13 30 117 86 88 61 104 102 47 44 80 69 108 14 97 114 8 51 67 25 128 78 96 130 27 121 6 21 90 31 24 29 95 112 33 26 20 > 34 1 -0.57 10 0.48 14 -0.14 15 -0.15 16 0.62 17 -0.15 18 -0.14 19 -0.04 2 -0.28 20 -0.15 21 0.14 22 -0.12 23 0.14 24 -0.15 25 0.14 26 -0.15 27 -0.01 28 -0.3 3 -0.57 30 0.37 4 -0.66 42 0.15 43 0.15 44 0.15 5 -0.73 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.5 7 0.3 8 -0.14 9 0.57 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 7 11 12 13 hydrophobe 5 2 19 24 26 27 rings 6 8 14 15 17 18 20 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315A9E300000002 > 78.5246 > 35.522 > 10006869 2 18268435822937680339 1100329 8 18409446981881170818 11578080 2 17344620672131603658 12788726 201 17981040031550009679 12930653 34 17977946018735871144 13134695 92 17899402100530879397 13140716 1 18335426776788689481 133893 2 17533195687124703440 13583140 156 18115041816868095969 14790565 3 18266745684075888440 14955137 171 18263935340601849170 1601671 61 18117838793912669401 16945 1 17532662230273801992 17349148 13 17775567507382154801 17980427 23 18197191820111616162 18681886 176 18340197497448654145 20600515 1 18200032833408837984 20691752 17 16878491445341893328 20739085 24 17764037869707895457 20905425 154 17980205502134947902 21033648 29 17914875578912942865 21421861 104 18122349239844692314 22121540 332 17170368759502574908 22393880 68 18197792204868614556 23558518 356 18117548741954977154 23559900 14 18273218591054172006 23566358 2 18269275844687174238 266924 87 17833263499591571060 3060560 45 18267294335824179267 3178227 256 18337121059967251425 350125 39 18335706082854381723 5895379 119 18201723967695460958 59554788 248 18270136668404257763 6443956 14 18120657920330682204 7164475 11 18197207264418704919 7832392 63 18410287017365529050 > 548.66 7.66 4.68 1.62 4.47 0.01 0.48 3.75 -0.3 -0.48 0.6 -0.15 -0.33 -1.11 > 1153.862 > 311 > 2 5 10 $$$$