6419429 -OEChem-04232406483D 60 62 0 1 0 0 0 0 0999 V2000 -2.2429 -1.9659 -2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 -0.5773 -1.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 1.5776 -1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -4.5289 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 4.3400 3.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 0.3098 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -5.3241 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 4.3063 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 3.8971 -2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -0.7256 -0.5797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -2.9693 0.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -5.2723 0.7746 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 3.6246 -1.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -2.6129 0.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0009 -1.3603 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.7901 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 0.5865 -0.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2011 1.5879 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 0.5979 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -3.8893 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 1.8882 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.2124 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -4.0711 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 2.8129 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 3.1371 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 3.4373 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -2.9371 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -2.5191 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -2.2669 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 2.6860 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -0.7611 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 1.3160 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 3.8485 -0.7342 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3370 -1.4312 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -1.1790 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 4.0153 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -3.4775 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -1.4858 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -0.8677 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 0.8519 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.5336 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 1.4056 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 1.9851 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 3.0352 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 3.6199 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -0.5430 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 -3.0201 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -2.5878 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 2.8834 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 2.6357 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 1.3835 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 1.0521 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 4.7838 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -1.1074 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -0.7043 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 4.4256 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 4.4557 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 3.4940 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -6.2603 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 4.4043 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 46 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 59 1 0 0 0 0 8 36 1 0 0 0 0 8 60 1 0 0 0 0 9 36 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 12 23 2 0 0 0 0 13 33 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 34 1 0 0 0 0 28 47 1 0 0 0 0 29 35 2 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 36 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 6419429 > 1.2 > 1 58 20 28 44 61 68 35 43 41 26 25 33 3 23 30 48 2 40 29 11 49 51 69 17 32 34 62 60 55 31 65 63 10 22 9 64 27 46 13 18 8 6 24 52 21 19 42 4 5 12 36 50 66 67 14 45 47 39 57 59 37 54 38 53 16 7 15 56 > 50 1 -0.57 10 -0.59 11 -0.65 12 -0.51 13 -0.99 14 0.28 15 0.22 16 0.58 17 0.5 18 -0.14 19 0.66 2 -0.65 20 0.63 21 -0.15 22 -0.15 23 0.36 24 -0.15 25 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.57 31 0.08 32 0.28 33 0.33 34 -0.15 35 -0.15 36 0.66 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 47 0.15 48 0.15 5 -0.53 54 0.15 55 0.15 56 0.45 57 0.36 58 0.36 59 0.4 6 -0.36 60 0.5 7 -0.34 8 -0.65 9 -0.57 > 12.6 > 18 1 1 acceptor 1 11 donor 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 anion 1 8 acceptor 1 9 acceptor 3 2 3 19 anion 3 8 9 36 anion 4 10 14 15 16 rings 6 18 21 22 24 25 26 rings 6 27 28 29 31 34 35 rings > 36 > 3 > 0 > 1 > 0 > 0 > 1 > 10 > 0061F3E500000001 > 91.3028 > 91.473 > 10439779 11 18125422134706226178 10653451 467 16604641220788396373 10937287 8 18263076764250745086 11059048 146 18341345443586339024 12786520 15 16828719529869237377 12788726 201 18130790096375166081 12978246 48 18263924517716812248 13590594 115 17398949375923047050 13761468 95 17910142383777790562 14932702 115 17984141732356511632 15320291 9 18051694343402782944 15351339 4 18049707817953675730 15406563 228 18118405275211072644 16067690 210 17912937359373360340 161222 10 18119840090302693868 16991981 162 18127416867367238702 20764821 26 18197762483219600995 245318 6 18259993694643044324 3525247 154 16755508028696865512 463206 1 17619354646179156032 50080093 196 18337954489390929912 50150288 127 17914069825868330324 6371009 1 18268409288065138994 6700243 42 15338248226798521109 9980921 221 17687493538823719388 > 668.12 11.6 8.72 2.19 0.42 1.6 0.28 -10.71 -2.29 -7.66 1.08 1.56 -1.76 -6.11 > 1421.126 > 369.2 > 2 5 10 $$$$