5281555 -OEChem-12292200163D 55 56 0 1 0 0 0 0 0999 V2000 1.0128 0.5175 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 2.0933 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3323 -0.2433 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 -1.9248 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 2.1102 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.1523 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 0.6798 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2960 0.1070 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0491 -1.1481 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.1483 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 -0.0550 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.0241 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 0.0213 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 1.3298 -1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3848 0.9106 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 2.2404 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 0.4760 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -0.8435 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 0.6665 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 1.7114 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -0.4716 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 0.0434 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 -0.7077 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4556 -0.9646 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 -1.9934 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -2.7989 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -4.0809 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 1.7573 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -0.8681 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -1.9167 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -1.0156 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -1.5483 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 1.2898 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 2.1343 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 0.8025 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -0.7204 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.9161 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 1.7164 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 0.3326 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.3725 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 3.2766 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 2.1839 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 0.0536 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -0.9156 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -1.2814 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 -0.5798 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 0.8379 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 -0.1668 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 -1.1045 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3558 -0.3748 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5524 -1.9290 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -2.4562 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 -2.3738 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -4.6418 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -4.5962 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 5281555 > 1 > 1 86 20 71 61 81 78 67 23 109 102 7 84 15 92 45 63 89 98 10 95 40 106 99 21 57 65 87 30 8 93 18 50 62 48 105 14 64 96 103 38 16 54 33 58 100 77 3 73 25 31 52 19 69 22 66 70 24 80 75 97 34 59 85 53 108 72 94 9 51 74 101 36 79 28 35 44 107 68 12 46 104 47 26 49 32 5 91 37 56 17 83 11 2 43 4 29 6 88 39 76 13 82 42 27 55 60 90 41 > 35 1 -0.43 10 0.09 11 -0.19 12 0.72 13 -0.12 14 0.42 15 0.14 16 0.06 17 -0.28 18 0.71 19 -0.12 2 -0.57 20 0.49 21 0.14 22 0.28 23 -0.29 24 0.28 25 -0.15 26 -0.15 27 -0.3 28 0.1 29 0.1 3 -0.43 36 0.15 4 -0.57 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 10 > 7 1 15 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 5 14 16 17 19 20 rings > 27 > 3 > 0 > 2 > 0 > 0 > 1 > 5 > 0050971300000001 > 45.7567 > 35.522 > 10 15 16200145517270623216 11719270 70 17561366175471057023 11991303 11 14345797193175675667 12596602 18 17561077008803894426 13533116 47 18411420592378773882 1361 2 18335138653003041218 13617811 41 15140960629942764422 13782708 43 18409449159012819359 13914758 101 18409167680511729569 14211702 104 18261965145110298355 14251740 57 18198909111451705270 14251764 75 10735000977300172434 14347332 77 18336263436149171533 146900 427 12103846743747016198 15119646 104 18409731733849798095 15183329 4 18333455343765691219 15475509 35 18340759378445692666 15510800 12 17822582582359182770 1768 124 18411696582540394246 21344244 78 17274819139032084528 21521721 280 11095884878385563205 21781051 124 15864651521882459617 2215653 11 17458345242840875248 23559900 14 17167874087951541700 23569943 247 18115585920874671443 2747138 104 13326579613852425383 29717793 49 17022905657251153500 3004659 81 17917439743123864220 3711267 37 11891328721769548095 3886686 26 16836582163632261850 397830 11 11167644539316582341 404807 14 17691974760595369115 4073 2 18266742574228811586 4340502 62 16630529543995577292 5104073 3 15338295445152053675 59682541 35 13542462094852622655 59682541 52 18187364324372679254 59755656 215 16805315583532915371 8988823 20 18343582966923373012 > 526.3 19.53 2.76 1.65 26.42 2.37 0.05 10.8 -0.78 -5.31 0.31 -0.4 -0.21 -1.08 > 1086.172 > 305.2 > 2 5 10 $$$$