3083346 -OEChem-04262404533D 48 49 0 1 0 0 0 0 0999 V2000 -3.2638 -0.2646 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 1.6959 -1.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 1.8779 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -1.8418 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -1.5850 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 0.9032 -2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 1.0521 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.3527 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -0.1271 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.8732 0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6208 0.5505 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9434 -0.1318 -0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4204 0.8784 1.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5340 1.2910 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6076 -0.6168 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9163 1.2820 -0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7596 -0.4356 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9074 0.3441 -0.1161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9557 -1.1443 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -0.9391 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 2.1730 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -2.0019 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 -1.4804 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 1.8837 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.3553 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -0.5028 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 0.8022 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0511 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.9374 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 -0.7130 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 2.3046 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.4344 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 0.0968 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -2.1055 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 2.3712 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 3.0324 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 2.1114 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 1.4661 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -1.6300 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -2.9082 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.7811 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -1.9533 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 0.9658 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.8106 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 -0.5629 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -2.3342 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -1.5178 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -2.7165 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 3083346 > 0.8 > 1 2 3 6 4 5 > 30 1 -0.56 10 0.27 11 0.28 12 0.41 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.42 19 -0.29 2 -0.68 20 -0.28 22 0.42 23 0.28 28 0.36 3 -0.68 34 0.15 38 0.4 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 48 0.4 5 -0.56 6 -0.68 7 -0.68 8 -0.68 9 -0.9 > 6 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 cation 1 9 donor 6 1 10 11 13 15 17 rings 6 12 14 16 18 19 20 rings > 23 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 002F0C5200000001 > 59.1954 > 91.416 > 10062212 137 18341611464906390626 10366900 7 15936411121782141338 11578080 2 18268966770309668176 12173636 292 18130510730332821221 12236239 1 18412830191606856875 12553582 1 17846495958680712229 12633257 1 17561089150302049311 12670545 47 15791736320942511618 12788726 201 17703240584598073569 128620 24 18334851749028444444 12916754 54 18333169453377945053 13073987 5 18344145882400791072 13167823 11 18342737395141995218 13224815 77 18187363242172698508 13533116 47 18411701019109359107 13583140 156 17986647382038441844 14178342 30 17631180683898859226 15788980 27 18336824204580609082 16752209 62 17917700280778221085 17349148 13 17968085448123129688 17492 89 18343022151278950238 1813 80 18339371863332797205 18186145 218 17822577110100614690 19078846 21 18202287957358451072 19422 9 18410017619562294729 19784866 240 18409449154691855158 19862831 5 14201396083929954649 200 152 18335135414760222961 20281475 54 18409170995645953856 20645477 70 17603583054059010190 21065198 48 18342461430355033352 21267235 1 18342182154808058722 22646028 28 18342173349861058946 23402539 116 17095791196614230253 23559900 14 17240483636589288227 296302 2 10087638204250437467 312423 11 18334867103436274934 3286 77 18411980273455978809 46194498 28 17240484745123569398 465052 167 18271814587725779495 5104073 3 18272649013375474050 5281201 14 17603301548817029926 633830 44 16950573142388484016 9709674 26 17748829626456444002 > 421.39 10.49 2.2 1.43 0.62 0.26 -0.4 5.2 1.43 -0.4 0.22 0.28 -0.52 -0.8 > 862.946 > 239.1 > 2 5 10 $$$$