6035574 -OEChem-05062415043D 46 48 0 1 0 0 0 0 0999 V2000 3.9272 -1.4971 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.7110 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 3.3665 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 3.4739 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.2725 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 3.3403 -0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 -1.5899 -0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7035 -0.8314 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.8264 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.9536 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -1.3927 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.3993 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 0.5487 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 -0.4552 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.6958 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 1.0962 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.5139 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.3258 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 2.6915 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 2.7987 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.6971 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -0.7570 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.4478 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -2.7661 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -2.7889 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -3.8118 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -2.5361 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0734 -1.4527 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 0.0871 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -2.5046 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -2.5909 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -1.0688 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -2.3522 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 0.8330 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7542 -0.0048 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -1.3407 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 0.2714 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -1.1341 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 2.0163 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 4.3546 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 1.2641 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -1.0762 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 -3.6614 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 -4.7973 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -3.8487 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -3.6146 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 6035574 > 0.8 > 2 8 10 7 1 9 5 4 3 6 > 31 1 -0.28 11 -0.15 12 -0.15 13 0.12 15 -0.15 16 -0.15 17 0.62 18 0.03 19 0.69 2 -0.57 20 0.62 21 -0.11 22 0.09 23 -0.15 24 -0.04 25 -0.15 26 0.18 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.24 6 -0.49 7 0.14 8 -0.14 > 4.4 > 10 1 1 acceptor 1 10 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 22 23 24 25 rings 6 5 6 17 18 19 20 rings 6 8 11 12 13 15 16 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 005C187600000002 > 87.5846 > 50.749 > 10411042 1 18337953372984340394 10622 236 17771885380923630167 11135926 11 18264765652565138012 114674 6 18187924019131332922 11991303 11 17462851969843514229 12107183 9 18198917928955825433 12236239 1 17559686224888784493 12363563 72 18338238150701191990 12403259 327 15841538696102412962 12422481 6 17916874495895591831 12553582 1 18191592956315563306 12596602 18 16988000629750915762 12623949 98 18190471639302712919 13009979 54 17987807302080491416 13140716 1 18268706117455448416 13150687 139 17971212528703559324 13533116 47 18341051917020638051 1361 2 18341046410367077959 13690498 29 18191033313349803694 13782708 43 17749110041510676171 13785724 45 18270695146716319287 13911852 28 18340201899827334895 13955234 65 18267865158516153016 14790565 3 17471018445844661829 14863182 85 18191024710884140052 14866123 147 17907578030377388961 15042514 8 18194686956155804433 15081414 286 18188212134169973093 15250474 111 18057313105961828935 15475509 84 17988091002024939265 17492 89 18340200800278549942 17818456 19 17917442982003907489 1979834 28 18270951440948289066 20645477 70 18335977674657624574 20775530 9 18261392204735151838 20832881 197 18259983743615243411 21133410 32 16374716061452136650 21279426 13 18188198824493149213 21285901 2 17677877088865311845 21307412 95 17838052607106848294 21478907 32 18337389336135148417 22033318 11 17982487887001963337 22182313 1 17750495417091230205 2303208 19 17458348567963597435 23559900 14 18337659837512557252 23569914 152 17614800109068292271 3004659 81 18040714736647145054 3117164 225 18269565948823434329 314173 41 18335141994587252250 314194 84 18339921649148054711 3421961 26 18410853287122824904 345986 75 18060143145638111273 34797466 226 16226050054608646351 4073 2 17972039403838091395 44317340 157 8862674486601169339 46194498 28 17385728023491830398 463206 1 18335701676018385403 5104073 3 18341605963111671072 5309563 4 18340487738380366902 56633871 153 18126855889157084971 59755656 215 18188767374809773412 613672 6 18123448524102900262 70251023 43 18336271149841655954 7970288 3 18266455400126814142 8863177 126 17895771706747485627 9709674 26 18334856138485319851 > 501.63 12.74 4.3 1.18 12.78 1.67 -0.21 -11.01 -1.17 -6.02 0.88 0.81 -0.81 0.09 > 1088.969 > 272.6 > 2 5 10 $$$$