70789827 -OEChem-05052412083D 54 55 0 0 0 0 0 0 0999 V2000 4.9077 -1.1135 1.0304 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 3.3337 -0.6062 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.3744 2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.5364 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -0.8601 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -0.9054 -0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 1.4245 -0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 0.8858 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 0.4200 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 -1.4826 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -0.3273 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.9861 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2519 -0.8156 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 0.3308 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9806 -2.1411 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 1.0286 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -1.0550 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.9292 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 0.4460 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.8506 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 1.6568 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.4267 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 0.2021 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 1.5755 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4847 -1.9829 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 1.7124 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 2.9122 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 0.6716 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 1.2119 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -0.7745 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -2.3950 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -1.7426 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 -1.3599 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6014 -0.0767 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4958 -0.4251 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 0.6860 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 1.0938 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6227 -2.8875 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7600 -2.5245 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 1.6146 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -2.1107 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 1.4162 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 -0.3284 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 0.2785 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.9795 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -2.3884 -3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 -2.5028 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 2.7100 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.0136 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8807 -1.2649 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9856 -2.9422 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7404 -1.6330 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 2.2255 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 3.6544 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 24 1 0 0 0 0 8 26 2 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 25 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 27 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70789827 > 1 > 1 30 70 52 42 22 31 28 29 6 75 24 57 11 44 48 63 32 60 23 49 47 41 65 46 69 73 74 37 34 51 53 38 20 68 45 39 77 76 36 54 26 50 58 56 66 64 14 2 71 25 19 35 15 10 27 62 40 18 9 43 72 4 16 67 12 59 17 7 55 61 33 13 5 8 21 3 > 27 1 1.45 10 0.36 11 -0.01 14 0.06 16 -0.15 17 -0.15 18 0.05 2 -0.08 21 -0.15 22 -0.15 23 0.57 24 0.17 26 0.44 27 -0.11 3 -0.65 4 -0.65 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.57 53 0.37 54 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.36 > 11 > 8 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 12 13 14 15 hydrophobe 5 2 8 24 26 27 rings 6 11 16 17 18 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382AC300000001 > 34.6358 > 40.615 > 10 15 13038902261815726891 10595046 47 18114743721011540632 10669705 251 18202008767811322687 10981352 41 18202561804726354287 11408170 132 17385436623320965733 11823591 26 10087641477728089225 11963148 33 18336818715275963931 12592606 108 18337106865765261643 12778500 126 12319738051432617988 13617811 41 17894348895424201468 13673619 4 18342173371668640417 13685833 64 18409164433653233521 14117953 113 18411136957709207911 14216079 64 18409163325583508043 14344974 52 12324243897992691099 14556957 393 16515976860773904069 15301273 46 17775287127906811429 15510800 12 18340498837277310511 1818759 1 18411706509021938587 18335252 98 18202847643658551118 20105231 36 18131074822642100758 20165401 70 18267581502883258079 20721686 124 10881666993154717729 21049683 271 18409449215281034604 21150785 3 17240202135832237316 21267235 1 18411138052551003233 21362857 166 18261680268804456222 21585481 151 18202571683499593391 21774942 28 12468903274381285231 22149856 69 17988933214861491440 2303208 19 17774438279176156404 23522609 53 18119838853115150608 23559900 14 18335692836669676633 23569917 315 18266740187335739162 255183 451 18335986454304806733 3004659 81 17821443582532697289 34797466 226 18343024372557446020 4325135 7 18187083945277215508 445580 126 10231762176003912143 4461854 278 17917434267753368607 5104073 3 18127677250176472960 5470011 282 15864074278220146755 59682541 52 14129049296990895953 > 530.8 27.33 2.89 1.34 53.07 1.41 0.39 -24.27 2.62 1.95 0.56 -3.66 -0.74 1.49 > 1058.896 > 315.6 > 2 5 10 $$$$