12358689 -OEChem-04252412383D 51 51 0 0 0 0 0 0 0999 V2000 -7.4932 -1.7315 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 0.3945 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -0.6096 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -2.0531 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -0.0094 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.3143 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.2305 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 0.4452 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 1.7794 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.9956 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.6889 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 0.7044 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 1.6520 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 3.1062 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 1.1697 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.2087 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.5737 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 0.3084 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 1.7804 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 -0.2395 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2458 -1.6766 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -0.4369 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 -0.4491 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -2.7288 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -2.2787 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.4291 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -3.2730 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.5007 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 1.2310 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 0.6586 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 1.9742 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.5989 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 1.8388 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 2.0123 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -2.2748 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.8732 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -2.3347 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.3189 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 3.7362 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 3.2503 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 3.4804 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.0201 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.0086 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -1.6395 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 2.0157 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 2.2812 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 2.2582 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 0.4368 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 -2.1711 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 -2.2245 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -2.6709 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 12358689 > 0.8 > 2 6 9 4 14 13 5 3 11 1 10 12 7 8 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00BC942100000002 > 77.953 > 30.446 > 10595046 47 18409451379521915533 11545043 162 16988560174391149505 12236239 1 18408608028391350588 12516196 113 18201999949694220153 12553582 1 18270666623959513871 12592606 108 18272367612595283791 12596602 18 17704354390130088539 12633257 1 14836111170039004467 13167823 11 18410292467283258745 13685833 64 18201721782095131995 13862211 1 18343865524358261087 14528608 73 18186803564968480635 14576447 43 18334860468418768826 14931854 50 18186802456825097023 15183329 4 18409724037938050349 15196674 1 18410292480389615905 15348495 7 13829840366509471575 15475509 35 15123241983450562678 15537594 2 18342173405843522095 17134984 74 17676202511508543555 17492 89 18196655086507194382 17834072 33 18409450267219961233 17844677 252 18342745113135318897 18222031 100 18131630101862785745 19319366 153 18113892788652548386 20028762 73 18339075974351713778 20645477 70 18408603630613845282 21054139 6 18260831462621903898 21267235 1 18413112762343644467 21521239 73 18339377284161897022 21774942 28 14274277186734513239 221357 26 18335416876931178977 22950370 63 18412546487953855737 23016692 55 18342461439340366327 23522609 53 18125754312004364009 23559900 14 18410571769534363368 239999 70 18202286926914362020 2871803 45 18187366502321797808 3004659 81 18187364294640198210 312425 54 14261351371378188287 314194 84 18409454695705725195 3472631 163 12035738608498462195 351380 3 18272649061005313311 46194498 28 17385721456434360101 465052 167 18059858367493569238 5104073 3 17989204811297623985 59682541 52 15430306993385449130 6327066 14 17389683087752128980 7164475 11 18191024513120348380 7970288 3 18343299245584295535 960060 61 18186805785397929461 > 426.3 16.08 2.62 1.12 22.02 0.47 0.24 -8.49 4.94 -0.41 -0.47 -1.02 -0.21 -1.45 > 852.328 > 251.9 > 2 5 10 $$$$