645877 -OEChem-03282421163D 23 24 0 0 0 0 0 0 0999 V2000 -0.6463 0.7836 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 0.1459 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -0.7792 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 2.1311 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 1.6360 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -0.2304 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -1.5065 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 0.5044 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -1.7205 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -3.1495 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -0.7917 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 2.5827 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 -0.0890 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 0.4830 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -2.3680 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 1.1424 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -3.3248 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -3.8582 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -3.3206 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -1.4184 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -1.4515 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 3.6422 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 0.9905 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 3 0 0 0 0 14 23 1 0 0 0 0 M END > 645877 > 0.6 > 1 5 2 6 3 4 > 18 1 0.6 10 0.06 11 0.57 12 0.37 13 -0.2 14 -0.18 15 0.15 16 0.4 2 -0.87 22 0.15 23 0.18 3 -0.58 4 -0.71 5 -0.57 6 0.07 7 -0.14 8 0.31 9 0.37 > 2 > 7 1 14 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 4 1 3 5 8 cation 5 1 4 5 8 12 rings 6 1 3 6 7 8 9 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0009DAF500000001 > 27.3304 > 35.663 > 10608611 8 18342736308852703896 11680986 33 18053089911784631937 12173636 292 18266456512395990124 12390115 104 18057061119729366985 13024252 1 14634870834009621861 13380535 76 18269551633106352206 15042514 8 18408891754152834355 15669948 3 18410003334712357162 16945 1 18410572881556054051 1741750 31 18270117894864446840 193761 8 18050286165850318625 20510252 161 18270965648040759953 20645477 56 18339084796087094436 20645477 70 16773523157998543518 20871998 184 18272655674680202751 20871998 22 17906732862280628235 21339142 51 18337385032361308853 21426921 1 18410857689749081342 21524375 3 17983283829422884565 2306618 200 18201728353131526826 23402539 116 18343012316172763663 23557571 272 18200887239911161188 23559900 14 18271525291913958798 2748010 2 18051962907997185191 3071541 12 17259625846445323133 3071541 250 17832428965934484271 54173680 148 18410293656941869882 573450 72 18261660520660126466 6333449 129 18412543189144470732 68521 5 18337954596596293759 7364860 26 17403176396630078443 81228 2 18410581707703401931 9709674 26 18343305830059070398 > 263.21 6.49 2.88 0.59 11.5 0.29 0 -0.27 0.05 -3.54 0.01 0.03 0.03 -0.01 > 555.418 > 143 > 2 5 10 $$$$