68051231 -OEChem-05142412443D 68 72 0 0 0 0 0 0 0999 V2000 8.8098 -2.1442 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 -1.9982 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 1.5246 -0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5502 -1.0761 -0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7231 -0.9881 1.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 1.8797 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 0.0102 0.9114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 3.3473 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 0.2169 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -0.3898 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 -0.8389 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 -0.5062 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3919 -0.7261 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -0.2689 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 2.1136 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5964 -1.5539 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 1.3390 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4847 -0.0993 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0223 -1.5336 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5208 -0.5254 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.5061 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -1.0844 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -1.6662 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 0.0801 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 -2.2108 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 2.4720 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 1.2228 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8677 -0.7022 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1427 -0.3755 -2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 3.5735 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -0.0869 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 -0.7705 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.0585 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 1.7323 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -0.5963 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 1.0775 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 0.5184 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5970 -1.1002 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 0.2801 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1733 -1.4362 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 0.2728 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1497 0.1805 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5428 0.8400 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3147 -2.2702 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9686 -2.0800 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4667 -1.5475 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0416 0.0923 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -1.5250 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -1.1825 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8282 -2.2081 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -0.5591 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 -0.2135 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6836 -2.4156 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 -3.0770 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 2.2889 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 2.8908 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0932 1.0169 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4754 -0.0438 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8237 -1.6775 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4050 -0.8114 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4139 -0.7776 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2086 0.1734 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9351 0.3313 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 4.5198 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -0.3476 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 2.6348 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -1.4955 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 1.4908 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 32 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 6 56 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 7 57 1 0 0 0 0 8 15 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 68051231 > 1.2 > 4 43 59 23 58 68 44 1 26 10 14 45 57 21 67 64 17 22 5 34 66 31 52 19 29 41 40 50 15 9 24 33 56 46 54 18 48 55 7 51 35 11 39 53 38 60 62 8 65 30 2 42 16 36 25 47 63 32 37 61 13 3 27 6 49 28 12 20 > 48 1 -0.36 10 0.03 11 -0.14 12 0.27 13 0.41 14 -0.15 15 0.14 16 0.08 17 0.15 18 0.27 19 0.27 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.55 26 -0.3 27 0.1 3 0.33 30 0.08 31 0.09 32 0.54 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.81 41 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.36 55 0.15 56 0.4 57 0.37 6 -0.6 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.57 9 -0.06 > 10.8 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 3 8 15 cation 5 3 8 15 26 30 rings 6 1 5 11 13 16 25 rings 6 10 11 14 16 22 23 rings 6 27 31 33 34 35 36 rings 6 3 9 15 17 21 24 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 040E611F00000004 > 106.9824 > 71.195 > 10 15 12967129402244290600 10055352 69 11241970391667866567 106641 1 15482669082736987299 10666366 153 17749385966972161709 11607047 74 18129096904720236880 12089408 11 17988646324627352409 12522641 24 17703789271814885888 13947934 56 18130790023893732361 14040221 8 16081361921536330661 14068700 675 18335990779437132648 14117953 113 18408605863722870479 14400156 96 17702653497393406872 15065858 18 17989201512625252121 15198563 99 17531238436707009397 15247644 1 18333452032310172203 15320294 125 18202560687660357006 15326923 82 18408321108377537272 15392192 104 14477243769236585244 16992610 120 14418135115560457907 1754911 235 12901549057234254211 20028762 73 18412833469532599630 20105231 36 17530972415143337939 20156587 128 14345787211618970346 2026 5 18272091544048897919 20505436 4 8142084230384574384 21102433 48 17561077008809793295 212700 22 18343866610548013975 21792934 111 18202560696466731529 21792961 116 18334293159558845425 21895431 317 18410291368168081859 232437 2 18202563973637391771 3383291 50 18412552015503608106 3991529 128 8574427656424627583 4353968 344 18342173338020993437 44389302 135 17418379060709002503 4516262 110 18120100734641065564 474113 269 18412545405527002109 5758199 1 10303808766462338800 58083652 198 18334587866217511441 59521099 67 18342459274451360312 6081469 158 17894631457174947941 6438161 24 18342177769139534106 9663363 56 18186798085449872306 9937071 3 18202570579392356723 9962374 69 18272930556976682708 > 699.24 41.08 2.63 1.49 69.94 2.2 0.53 -31.36 5.01 -4.96 0.99 0.96 -0.08 -1.48 > 1518.504 > 380.4 > 2 5 10 $$$$