46046051 -OEChem-04232406483D 60 62 0 0 0 0 0 0 0999 V2000 -4.3452 2.0464 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 2.2449 -1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 0.2347 0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 2.2351 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.5556 -1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 0.4775 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -0.1267 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 0.8332 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -1.1206 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 0.9818 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 0.9145 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2745 -0.5418 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -2.0287 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 1.9143 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 0.7675 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 2.4183 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 2.6325 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 1.4857 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 3.1871 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -3.0717 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -1.8295 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 2.5104 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -3.9154 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -2.6734 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -3.7163 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 1.5907 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 0.0943 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -0.5363 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3996 -1.9231 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -1.9029 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -2.6269 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6778 1.3591 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -0.4316 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -1.0220 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -1.5676 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.0343 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 0.0763 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 1.7115 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 1.2987 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 -1.4402 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9906 -0.1141 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 -0.8469 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 2.0832 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0678 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 3.3497 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 1.3118 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 4.1746 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 3.3965 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 -3.2373 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -1.0492 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -4.7276 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.5228 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -4.3739 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.4691 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 1.9069 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.9456 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 0.0221 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -2.4545 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -2.4044 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -3.7081 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 22 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 27 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 46046051 > 1.2 > 1 60 108 27 92 99 115 130 72 100 77 94 71 31 82 121 102 50 148 95 146 47 113 160 91 57 159 38 24 116 26 56 61 138 122 135 78 139 83 151 75 51 120 126 64 124 133 69 6 39 84 127 105 53 32 103 97 40 33 106 155 35 42 156 66 137 74 125 140 89 59 118 81 18 44 11 162 67 149 141 23 25 101 98 80 76 157 79 136 41 86 96 43 114 2 14 68 88 52 90 19 144 112 153 93 85 132 21 150 117 152 147 70 49 145 154 4 5 131 13 119 123 15 161 7 134 48 22 20 87 129 37 34 143 110 28 45 107 55 10 158 46 142 3 62 30 12 29 109 128 16 104 111 73 36 17 63 8 9 58 65 54 > 42 1 -0.57 10 0.12 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.2 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.44 27 0.17 28 -0.15 29 -0.15 3 -0.48 30 0.16 31 -0.15 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 57 0.15 58 0.15 59 0.15 60 0.15 7 0.06 8 0.57 9 0.44 > 11 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 3 6 11 12 hydrophobe 6 10 14 15 16 17 18 rings 6 13 20 21 23 24 25 rings 6 5 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BE9B6300000001 > 90.5918 > 40.597 > 10254770 206 18264475205971783370 107951 10 17749388226019744099 11477941 20 17407688311293718127 11991303 11 17896598573993677019 12422481 6 18050887478161589099 12645989 146 17842289064507389598 12838863 1 18269827636780648150 13122387 1 17907593428278314966 1361 2 18412545379672899874 15183329 4 18335139786705160185 16628084 112 18409443661792407709 17852330 53 8788331201358135109 19315092 285 14260804827677604972 19319366 153 17676199140038389890 19958102 18 18334011692159791101 21315764 371 15339123433474232188 21344244 246 18342453751660721295 23559900 14 18197501933746556456 3298306 158 18192148196480655196 3383291 50 18413669123448650923 340366 18 18114186388073612989 3729539 64 18410853248605061397 4173938 306 18197469970736829672 4394409 98 18187923924410086470 463206 1 18337117869017670272 > 611.28 14.83 4.67 1.65 1.27 2.29 -0.2 0.38 -5.83 -2.71 0.06 0.85 0.21 0.26 > 1290.565 > 341.4 > 2 5 10 $$$$