9826034 -OEChem-04242418053D 64 71 0 1 0 0 0 0 0999 V2000 0.5658 2.6010 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.9413 1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 4.8430 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -1.5417 0.0852 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0153 1.1757 2.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 -1.9167 -0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 -2.2689 -2.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 -0.3200 -2.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 0.4096 0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1554 -0.9939 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2820 -1.3998 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4956 1.1910 1.7031 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9137 0.3561 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 1.3451 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -1.0515 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.4072 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -0.3035 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 1.0294 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 0.7000 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.3021 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.1822 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 2.5809 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -2.5026 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 -3.1430 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 -1.7128 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -0.4283 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.0642 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 3.6173 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 0.5077 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 3.3528 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -1.2484 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 0.6609 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 -1.1049 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -0.1643 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4632 -1.5016 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -2.3974 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 1.1250 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -0.2056 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 1.3614 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -2.0968 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -0.6193 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -0.7363 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.4570 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 0.4100 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -0.4935 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -3.1311 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -1.5735 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -2.8683 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -2.1456 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9956 -3.3350 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5268 -3.8770 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -1.4868 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0948 -0.9459 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.9114 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.8802 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 4.1382 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -1.9841 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 1.3934 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 5.4255 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -0.0617 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6863 -3.1687 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 -1.9604 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6849 -0.0936 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 0.3622 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 49 1 0 0 0 0 3 28 1 0 0 0 0 3 59 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 6 33 1 0 0 0 0 6 35 2 0 0 0 0 7 35 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 35 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 M END > 9826034 > 0.8 > 1 4 2 3 > 50 1 -0.36 10 0.28 11 0.27 12 0.46 14 -0.14 15 0.18 16 0.14 17 0.27 18 -0.14 19 -0.33 2 -0.68 20 -0.18 21 0.37 22 0.08 23 -0.19 24 -0.2 25 -0.2 27 -0.15 28 0.08 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.55 4 -0.81 48 0.1 49 0.4 5 0.03 50 0.1 51 0.1 52 0.1 53 0.1 54 0.27 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.63 60 0.15 61 0.4 62 0.4 63 0.4 64 0.4 7 -0.85 8 -0.85 9 0.14 > 4.8 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 1 8 donor 4 6 7 8 35 cation 5 1 9 12 14 22 rings 5 5 19 20 26 29 rings 6 14 18 22 27 28 30 rings 6 26 29 31 32 33 34 rings 6 4 9 10 11 13 17 rings 6 9 10 11 14 16 18 rings 6 9 10 12 15 19 20 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0095EEF200000001 > 123.4196 > 88.619 > 10169797 241 16842759628274672647 10674148 151 11458432349777257790 10930396 42 18114728405658843306 11115154 58 18187642453992126045 11135609 99 17632004334378831014 11331351 85 18126861407884514472 11497681 19 18199475360109009950 11720765 8 18335420205262562172 12166972 35 18411978079001880159 12616971 3 18340499932498609675 13009979 54 18270419212373969544 13782708 43 17131834227044679774 13911987 19 17170147822781055110 14068700 675 18273214179416020402 14556957 393 17170708522155263950 14955137 171 18188506730366043370 15021287 119 18263661610089379577 15198563 99 17750237994221287756 15419009 47 18121208780626587549 15439362 3 18116445927809112756 16994733 274 11963400652123148070 17349148 13 18202008733086794507 1813 80 18263381204585866422 18365409 1 17829044316852195949 18681886 176 18409726274582641339 20028762 73 17775564225843142046 21304303 282 16829236871924125036 21424621 283 8790591603579868822 23559900 14 18335421330759920659 238 59 18049463705029653785 24771293 8 18412830196756737136 249057 3 18337114467487779329 283562 15 17969790662183552202 4015057 19 18261403294783809163 46194498 28 18114452479036261885 5081480 168 17240779375548145341 508180 173 17821720607839049685 513532 50 17605545755218472861 5219985 9 18335984182124175010 57527293 21 17978245863820209994 58260988 521 14836406917830428094 5969126 39 18189057495708255004 6086070 43 18188193335408750799 6823239 73 15647051611908567237 7471813 234 18262253139688738212 > 677.77 14.81 3.89 2.14 10.34 3.98 0.61 -18.38 4.92 -3.84 1.75 1.9 0.78 -2.35 > 1552.713 > 346.3 > 2 5 10 $$$$