645283 -OEChem-04262402233D 44 45 0 0 0 0 0 0 0999 V2000 2.8154 0.0916 -1.0891 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -2.3020 -0.3348 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -0.2637 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 0.0084 -2.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -2.1822 -1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -3.5447 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 1.6286 -0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -1.0108 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.9679 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 2.1160 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 3.0769 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 2.6417 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.9159 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -1.1728 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -1.9680 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -1.4294 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -2.4940 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 0.3757 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -2.2246 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 1.2667 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 2.7300 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 3.6046 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 2.3116 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 1.1218 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 1.3858 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 2.9400 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 3.1819 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 4.0367 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 3.4545 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.8339 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -0.7755 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -1.2374 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 0.7315 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 0.4262 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -3.1094 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -2.6334 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -1.1473 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 1.1999 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 0.8906 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 3.1011 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 2.8097 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 4.6450 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 3.5717 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 3.2767 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 645283 > 0.8 > 1 151 136 50 134 105 123 55 78 119 112 141 44 64 20 13 122 154 62 5 132 90 87 113 93 121 49 88 37 114 115 106 138 70 125 28 4 143 79 128 146 38 139 24 67 147 54 98 57 96 133 116 41 18 137 140 92 104 82 3 109 95 77 43 14 72 117 144 94 27 111 30 100 81 75 11 59 76 145 84 99 66 23 130 12 108 118 39 107 86 21 56 48 149 40 135 46 32 69 35 85 42 131 61 142 80 6 63 16 45 26 126 53 19 65 34 71 10 17 102 52 29 120 127 58 47 129 74 7 60 22 83 150 148 124 89 91 33 2 101 153 97 68 9 15 8 36 25 73 152 51 103 110 31 > 22 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.01 16 -0.15 17 -0.15 18 0.36 19 -0.15 2 1.45 3 -0.65 31 0.15 32 0.15 35 0.15 36 0.15 37 0.42 4 -0.65 5 -0.65 6 -0.65 7 -0.85 8 -0.91 9 0.36 > 8 > 8 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 9 10 11 12 rings 6 13 14 15 16 17 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009D8A300000001 > 15.233 > 40.632 > 1100329 8 18265324032836341074 11221954 11 18053666059914194984 12539773 59 11927968275257493576 12788726 201 17757274051967889521 13294875 104 18337382760587463872 14178342 30 18263351646125420353 14251757 17 18201449085572956848 15322687 12 18267580209407051185 15848702 68 18045773486466886165 19930381 70 16898768891968384243 20600515 1 17842252810165132376 20691752 17 17896593071332936159 20905425 154 18198339769663144505 23558518 356 18263925621212151453 3052486 1 18187926235334606516 539174 4 17678147538560512634 5895379 119 17916850353515051845 5939293 188 18123744254039071473 7226269 152 18410018702595796716 7832392 63 18412543214903828950 > 427.01 6.85 4.81 1.54 6.79 0.43 0.3 5.52 0.87 2.74 -1.36 -1.29 -0.38 -0.27 > 846.445 > 253.7 > 2 5 10 $$$$