51743388 -OEChem-05072419533D 72 73 0 1 0 0 0 0 0999 V2000 -0.9127 -2.2873 -1.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.0364 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 2.0778 -1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.3023 -1.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 2.2493 0.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -1.5302 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5563 -2.2618 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 0.7385 0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0214 -1.4068 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 -2.2224 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -3.4155 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -0.0977 -1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 1.3737 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -4.0493 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 1.7636 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -1.4850 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 0.8283 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -0.7706 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 2.5220 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -5.1700 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 1.4310 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 3.2000 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 2.5793 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 3.1249 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.4003 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 2.5212 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -2.0792 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 1.6326 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 3.2244 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -2.0761 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -0.7658 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 1.0174 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -0.5426 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -2.6419 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -1.5441 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.3218 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -3.2546 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -2.2727 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -4.1760 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 -3.0633 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -0.6006 -2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 0.9445 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -4.4481 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -3.2903 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -0.4414 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 -1.9570 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -1.5031 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 2.9869 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 1.9332 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -4.7955 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -5.6116 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -5.9618 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 3.8551 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 3.8165 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 1.0108 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 4.0196 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.2163 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.7593 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -0.1905 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 3.2956 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 1.9206 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -2.9352 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 0.8266 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 2.2232 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 3.9149 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 2.4742 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 3.7826 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -2.9232 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.2663 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0984 1.7930 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 0.3864 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 0.3957 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743388 > 1.2 > 3 31 54 19 18 25 9 33 7 37 16 42 36 20 10 24 26 51 45 30 35 6 15 11 17 4 47 27 39 28 5 43 1 49 8 13 22 21 14 29 2 32 38 34 44 46 53 48 52 41 12 23 50 40 > 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 > 15 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9C00000003 > 62.1598 > 50.747 > 10190108 129 18116176414890776275 10906281 52 18193839477298021389 1100329 8 18198063586170545164 11578080 2 16055727963629387571 12035758 1 18129095628570669304 12293681 4 17831857219792894099 12788726 201 18196354039037202217 13140716 1 18273220776860430813 14020679 6 18410295770682640002 140371 6 17977102688969476861 14955137 171 17546721561247715075 20600515 1 17534323824166130407 20691752 17 18334008410872699295 23558518 356 18411135874422290229 23559900 14 18201720635017429212 3178227 256 18122365500976140049 3380486 77 17679832033592781647 350125 39 18201726149502372637 469060 322 17895188927330439485 6669772 16 18410852140361353800 > 630.97 8.85 5.62 2.07 7.25 3.98 0.11 -6.64 0.97 -0.54 3.09 -0.6 1.5 0.56 > 1290.551 > 364.7 > 2 5 10 $$$$