53383138 -OEChem-05092416053D 55 58 0 1 0 0 0 0 0999 V2000 -1.7276 0.0085 1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 1.3124 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -0.5247 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -0.0167 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -1.9255 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 4.3394 -1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 -0.1205 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 0.1972 -0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2343 0.0396 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 1.6505 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -1.9122 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -0.1589 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 1.0949 2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -1.4058 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.1473 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -2.5807 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -0.6593 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.6315 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 1.9932 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 2.6507 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -3.9531 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.0065 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -3.9975 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -4.6594 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 3.3397 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 3.9678 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.0665 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.4260 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 1.6942 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 0.2015 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 1.2616 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.1997 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 0.0365 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 -0.2379 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0883 -1.0143 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 0.7463 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.0819 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 2.0308 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 1.1351 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 -1.5675 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.2807 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -1.3914 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -2.1819 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.2411 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 2.4692 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -4.4795 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -4.5440 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -5.7219 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 3.6595 -3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 4.7855 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 1.4105 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -1.2486 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 2.5190 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 -0.1347 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 1.7502 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 26 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 53383138 > 0.8 > 1 22 11 27 14 20 29 18 24 25 7 28 23 13 19 16 3 30 10 15 17 12 8 6 26 21 9 2 4 5 > 42 1 -0.57 10 -0.14 11 0.12 15 0.63 16 0.18 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 33 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 0.3 8 0.5 9 0.57 > 6 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 7 12 13 14 hydrophobe 6 11 16 18 21 23 24 rings 6 22 27 28 29 30 31 rings 6 3 5 11 15 16 17 rings 6 6 10 19 20 25 26 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE200000001 > 110.5034 > 50.777 > 10074138 170 18196070356542747466 10165383 225 18202006538405810184 10493431 412 18202284740201047514 10906281 52 18042148521395449177 1100329 8 17907293613284907135 11115154 58 16696642246884069591 11297750 10 17687762544929548479 11513181 2 17418100927280308063 11578080 2 17985554343005749657 11763715 3 15575576630226533188 12202916 173 18187638116671145819 12403814 3 18335690667931952168 12422481 6 18335704901300473648 12633257 1 18200868595432190680 12788726 201 17973688602602723546 13140716 1 18193269921895564088 13583140 156 17459729472704943482 140371 6 18262257538241677409 14790565 3 18271254909746257544 14840074 17 18334863865279223948 14955137 171 18118707610004156565 15324884 4 18193298312036144311 15420108 30 18050585211201056125 15775530 1 17903922158293521861 17980427 23 18264498437291001275 18365409 1 17844808277964845535 18393751 57 18340482361017314050 1979834 28 18267043720640976467 20642791 13 17843678017832741022 20642791 268 18269576995627155241 20739085 24 18265355961597007943 21033648 29 18059591199279671307 21703447 108 18047187445794371515 21756936 100 16917057876516730762 22182313 1 18195242218280815814 229495 10 17985820437508770511 23559900 14 17903930958665602823 25019877 29 17774727566271293262 255183 313 18271236222643979546 3187 122 17968377840437721557 3380486 145 18335413561469569599 350125 39 18270126695437448838 376196 1 17251979915811892228 4340502 62 17917999386195223139 469060 322 18339342159054043839 5171179 24 17908146469383618303 5252454 2 18201427091673013050 59755656 520 17847058887776598970 6004065 56 18337107973539334731 621550 34 18339929195073349327 7399639 24 18339078172883475183 9925002 15 18049722120384805852 9981440 41 17835483108725969992 > 606.3 9.86 5.33 2.19 4.21 2.33 -0.32 -3.24 -9.77 -1.15 4.83 -0.95 -0.67 0.66 > 1329.46 > 323.6 > 2 5 10 $$$$