11973204 -OEChem-04262407023D 66 69 0 0 0 0 0 0 0999 V2000 -2.4046 -0.1745 3.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9768 -0.1316 -1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -1.5528 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.2478 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.6746 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.1238 -0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -0.2929 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.4815 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.0145 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 -2.5776 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -0.2269 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 2.4980 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 2.7218 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -2.3659 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.2007 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.7787 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 2.0125 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 1.6015 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -3.8010 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 3.5128 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -3.3575 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 3.9845 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.9065 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 0.4314 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -0.2387 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 -0.1397 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -4.7876 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -4.5689 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 4.7563 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 4.9909 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 2.8613 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -0.2146 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -0.1157 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -0.1532 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -1.9427 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8052 -0.1743 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.6601 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -2.6358 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -3.4850 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -3.2356 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 2.8400 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 2.3989 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.5493 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 0.7716 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -4.0153 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 3.3339 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -3.1827 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 4.2134 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 0.4094 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -0.2865 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.1103 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -5.7257 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -5.3338 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 5.5374 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 5.9578 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 3.3387 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 2.6624 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 3.5649 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -0.2463 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9194 -0.0683 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -1.5265 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -2.7918 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -2.2859 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 0.7072 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8042 -0.1497 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 -1.1100 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 14 1 0 0 0 0 6 23 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 22 2 0 0 0 0 14 21 2 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 19 45 1 0 0 0 0 20 29 1 0 0 0 0 20 46 1 0 0 0 0 21 28 1 0 0 0 0 21 47 1 0 0 0 0 22 30 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 49 1 0 0 0 0 25 32 1 0 0 0 0 25 50 1 0 0 0 0 26 33 2 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 11973204 > 0.8 > 1 24 2 4 14 12 6 27 30 8 28 22 15 13 19 17 20 7 23 11 21 25 9 18 16 10 5 3 29 26 > 51 1 -0.57 10 0.1 11 0.47 12 0.18 13 0.1 14 0.18 15 0.09 16 0.14 17 0.06 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 0.08 35 0.06 36 0.28 37 0.4 4 -0.63 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.63 60 0.15 7 0.03 8 -0.04 9 0.37 > 3.4 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 10 14 19 21 27 28 rings 6 12 13 20 22 29 30 rings 6 15 25 26 32 33 34 rings > 36 > 0 > 0 > 2 > 0 > 0 > 1 > 52 > 00B6B25400000001 > 163.98 > 55.822 > 10864689 126 17109595273117976957 11093857 51 18269294494247628542 11513181 2 17630062476389401966 11763715 3 17346053168505744003 11828532 37 17095525158377605521 12202916 173 18260817194861937634 12788726 201 17322406895334317667 1361 2 18413103983035047662 13642711 20 17897140490969900375 13690498 29 17189569389224779550 140371 6 18336847336805136184 14117953 113 18409728495903341268 14725015 67 18190728753314267018 15160629 57 17678753451726541036 15406563 228 18123454244661449623 15420108 30 17833830856699292584 15840311 113 17914353290259009705 18365409 1 17557690645301342391 19315092 285 17632294519427378850 1979834 28 18412832399652674592 20642791 105 17838327837470401506 20775438 99 17185556180335544532 21223535 225 18043519527113398213 21285901 2 18187358809655939532 23559900 14 18266200429350478538 24771293 8 18413385428089457752 394071 54 18410584980557892905 4017518 198 18128827516065327044 46194498 28 18334850628822715519 5171179 24 18124881157525324440 57527358 35 15984273903002038738 613672 6 18335428911166298739 70251023 43 18125727772704940603 > 709.2 12.02 6.64 2.21 20.44 1.5 -0.33 -1.84 2.16 -10.2 5 1.84 -0.33 1.22 > 1530.609 > 386.6 > 2 5 10 $$$$