51843002 -OEChem-04262417403D 64 66 0 1 0 0 0 0 0999 V2000 5.3252 2.1716 -2.0317 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 2.2539 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -1.2646 2.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0978 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 0.9337 1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -1.7302 0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -0.2022 0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9639 -0.9494 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.8213 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -1.0995 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -0.5745 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 -2.0281 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 2.0886 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -2.6614 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 1.2792 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -1.2784 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -4.1000 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -2.3570 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -2.7319 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 0.5764 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 2.1098 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -4.5825 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 0.9156 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 -3.1092 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 2.5152 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 1.7181 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 2.5992 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 1.6414 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -6.0372 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 3.5510 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 2.6198 -1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.6620 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 2.1512 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 0.1188 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -0.1683 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 1.5072 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -2.3582 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -1.5455 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.3823 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -2.5603 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -0.9886 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -4.7496 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -4.1876 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -3.5683 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 0.9332 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 0.2613 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 1.4339 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -3.9709 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -4.4748 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 0.1651 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 -2.6263 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -3.1493 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 -4.1443 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 1.7130 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 2.9778 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.2600 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -6.6879 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -6.1734 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -6.3624 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 3.4109 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 3.5227 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 4.5445 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 3.0029 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 1.2971 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 M END > 51843002 > 1 > 5 44 104 169 122 60 37 135 154 85 121 97 127 152 93 38 57 69 156 11 26 86 62 73 165 112 120 58 54 76 42 166 150 145 168 67 36 160 109 29 77 133 108 18 128 72 47 9 51 111 45 78 89 170 117 12 130 99 162 17 48 59 105 116 141 110 129 136 71 8 138 6 83 74 139 53 82 142 13 171 146 151 20 147 98 75 30 164 123 96 2 95 10 4 25 91 144 118 148 32 88 100 103 66 167 65 16 143 24 134 163 14 158 173 28 125 41 153 33 80 64 3 106 40 43 94 46 101 159 90 68 92 140 102 115 22 155 114 27 21 23 52 19 107 15 161 49 172 113 81 70 31 137 149 35 61 50 131 84 7 126 157 63 39 56 34 124 132 1 79 87 119 55 > 40 1 -0.19 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.04 16 -0.15 18 -0.14 19 -0.15 2 -0.28 20 0.14 21 0.09 23 -0.15 24 0.14 25 -0.04 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 0.19 37 0.15 38 0.37 4 -0.57 41 0.15 44 0.15 5 -0.66 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 63 0.15 64 0.15 7 0.5 8 -0.14 9 0.48 > 11 > 8 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 15 23 25 26 rings 6 21 27 28 31 32 33 rings 6 8 11 12 16 18 19 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03170FBA00000005 > 76.1648 > 40.597 > 10190108 129 18122927570772541139 1100329 8 18198331858855566483 11421498 54 18193551401368163279 12422481 6 17973973238706987144 133893 2 17823396293286402050 15439362 3 18193555558559285452 15484559 13 17694193957597212423 16752209 62 18196374947075077672 17980427 26 17168695324532922545 1813 80 17905604402615709042 22907989 373 17320439194733170188 23559900 14 18057028130523319074 2818148 4 18342453764170563449 3027735 51 18270125754322431779 3380486 77 17104755381555828467 340366 18 18122333593447286983 460360 51 18188192222416147963 469060 322 18119810468034175929 5081480 168 17751921311599256044 70251023 43 17414426505305768767 > 644.28 8.12 6.59 1.95 0.24 8.4 0.15 -2.66 2.73 4.26 1.74 0.1 -0.77 -2.1 > 1372.197 > 361.5 > 2 5 10 $$$$