76316560 -OEChem-12061804013D 71 75 0 1 0 0 0 0 0999 V2000 0.7001 -1.9341 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 1.5389 2.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 0.6472 1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -4.1372 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.4165 -1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4418 0.8739 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0055 1.2520 -0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8622 -0.0553 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4111 0.3398 -0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5044 -0.7262 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.6006 -0.7691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5598 2.0660 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -1.2921 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 1.6941 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 0.0043 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -0.1882 -0.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0956 -0.2450 -2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.8104 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -1.8648 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -1.7229 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 2.4186 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 0.3728 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.3251 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -0.2149 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.1343 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 0.3815 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 2.6291 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 1.7858 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -3.2435 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 1.5449 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 -0.1283 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 1.6632 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -3.4436 2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 0.6234 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -0.2640 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.4610 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 2.7111 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 2.6927 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -1.1662 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -2.1765 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 2.4912 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 1.6937 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 0.0869 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -0.2435 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.6804 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 -1.0708 -3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 1.0314 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 2.5251 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 2.3513 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -2.7626 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -2.1900 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -2.1789 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 3.2267 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.1394 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 0.6032 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.5886 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 1.2405 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 2.1263 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.5303 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 -1.0643 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 -1.0901 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -2.1281 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -1.2069 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -0.1422 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 3.4976 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 2.2161 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 -0.9861 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 2.3755 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -2.8391 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -4.4964 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -3.1741 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 28 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 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 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 27 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 76316560 > 0.8 > 1 2 > 28 1 -0.43 10 -0.28 11 0.28 16 0.18 19 -0.29 2 -0.57 20 0.14 21 -0.29 23 0.06 26 -0.18 27 -0.14 28 0.49 29 0.66 3 -0.28 30 -0.15 31 -0.01 32 -0.01 33 0.06 4 -0.57 5 0.14 50 0.15 53 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.14 9 0.14 > 4.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 15 24 25 hydrophobe 5 3 26 30 31 32 rings 5 9 10 16 19 20 rings 6 5 6 7 8 11 13 rings 6 5 6 9 10 12 14 rings 7 7 8 15 21 23 27 28 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 048C7F9000000001 > 128.0842 > 45.759 > 10006869 2 18198334053705602597 10165383 225 18187656795267378574 10319926 262 18335145327797910923 10674148 151 18343302583654339400 10906281 52 18266740380286799356 11534866 41 17749120976459956547 11578080 2 15696848510816101010 12166972 35 13758082874568338640 12236239 1 17632859724544468613 12422481 6 18408599262674673893 12623949 98 13262667098430794552 13140716 1 18338234967871774495 13583140 156 18334869307799080723 13692114 37 18262801903687551875 13726171 33 17680727105405639468 13782708 43 15068618310144226681 14178342 30 18189900992889021551 14790565 3 18336271253084674117 15420108 30 18342444968078190983 17349148 13 17240488026573405125 1813 80 17458337580698886708 18681886 176 17346594171197153757 20511986 3 18131339809629433549 20691752 17 18189319312266263252 20715895 44 17418379090393432017 20832881 197 18342460318512326454 21033648 144 18059848480991031181 21033648 29 18341046436700676552 21421861 104 18115867404198222563 21859007 373 18263356985324028093 22182313 1 18188766129232432605 22956985 138 17243283921387240426 23559900 14 18041850506367579103 3178227 256 18334305248784020744 34934 24 18342738503443965911 3493558 16 15983164469292810664 350125 39 18411986849146244556 3680242 22 18410285904805151090 376196 1 17916018143387565764 392239 28 18336814364541723234 4093350 32 16702026365818627644 4340502 62 18335707126431396227 465052 167 16588025714484655664 5104073 3 18271242824066664547 58807428 26 18334848454730681682 59755656 215 18271815579171817092 633830 44 18271236230948707614 70251023 43 17907027170541186590 > 655.65 12.95 3.37 1.93 13.84 2.76 0.22 -6.62 4.48 -1.86 1.43 -1.33 0.1 0.31 > 1413.684 > 355.4 > 2 5 10 $$$$