118986699 -OEChem-09272321123D 66 70 0 0 0 0 0 0 0999 V2000 4.7343 -2.1388 -0.1611 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 2.0832 -0.4003 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -2.6936 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -2.9947 -1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 2.7619 0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 2.8308 -1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.6390 2.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -0.7618 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6789 0.7130 -0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.0782 2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 0.3498 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -0.3043 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 1.6308 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 0.5181 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 -0.3838 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -1.6530 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 2.2038 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8996 1.0969 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 -1.0262 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 -2.2887 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 2.3911 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 -2.3838 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.4530 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 1.3652 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -0.4961 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 0.4758 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -0.3689 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 0.2244 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -1.0294 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 1.0407 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.0296 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -1.3351 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 1.1217 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -0.7906 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 0.5479 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.1059 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 -0.0036 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 2.3845 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 1.4526 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.4432 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 1.1914 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 0.6162 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -0.9772 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -2.3381 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -1.5456 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7285 1.5458 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 3.1686 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.2859 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 0.3636 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6370 -1.1451 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 -0.3628 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0893 -3.2919 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 -1.7106 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 3.1696 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 2.7428 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2567 -3.0906 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 -2.7850 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -0.5830 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 0.4613 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.1157 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 1.2586 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -1.6582 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 1.3676 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -0.7055 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 0.3652 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.6268 3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 7 10 1 0 0 0 0 7 66 1 0 0 0 0 8 11 1 0 0 0 0 8 58 1 0 0 0 0 9 12 1 0 0 0 0 9 59 1 0 0 0 0 10 31 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 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 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 30 2 0 0 0 0 24 33 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 118986699 > 1 > 1 4 7 29 25 27 9 15 21 20 19 24 14 11 12 17 6 3 26 18 28 16 13 22 5 23 8 2 10 > 32 1 1.45 10 -0.51 11 0.36 12 0.36 2 1.45 23 -0.01 24 -0.01 25 0.09 26 0.09 29 -0.15 3 -0.65 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.65 5 -0.65 58 0.42 59 0.42 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.4 7 -0.34 8 -0.91 9 -0.91 > 8.4 > 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 anion 1 8 donor 1 9 donor 5 25 26 27 28 31 rings 6 11 13 14 17 18 21 rings 6 12 15 16 19 20 22 rings 6 23 25 27 29 32 34 rings 6 24 26 28 30 33 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 071797CB00000001 > 61.9142 > 66.177 > 10 15 17846780711128997783 10391435 84 18186235143944337367 10906281 52 15913325788461609318 10930396 42 15214127748037448972 11411753 29 18268438932293082004 13782708 43 17968377832021834250 13811026 1 17821726143460575932 13914758 101 11169902888290859119 14461889 52 18335138713448503290 14840074 17 16272206379493820209 14856354 85 17774435109548126591 15064981 113 10954005053615704643 15297060 5 16558745750656067822 15320295 40 15140950794467377287 15328829 1 16056889060355137984 15392192 104 17060062579629896423 18335252 98 18341896311495991906 20567600 234 17968096456430433308 21033648 29 17313944100628426108 21130935 74 18115305570878464530 21796203 349 15769226084677195059 21814621 53 18265613178144561517 23522609 53 15841555188443890792 24180151 248 15265967393129807004 24180151 40 14491564864743426157 24771293 8 17312824870811049540 3383291 50 14707209915851881592 3418910 222 18410866468304642612 38570 142 12463579473961195055 397830 11 18410011018039292598 4073 2 18270962341606901733 4144715 1 18197222442674977285 4325135 7 18410293656931015010 474113 269 13479398479838481776 4760202 70 18125438854955289607 5104073 3 18337953389625769106 5109719 28 18337680827440154808 6086070 43 10953461838414645879 6126387 218 11025789929972871708 6328613 192 11815907764247148773 6371009 1 15502377811432249119 6691757 9 16370733629650120688 > 683.69 22.99 2.85 2.03 1.52 0.14 0.13 -0.06 -8.03 0.2 0.51 -0.25 -0.12 1.89 > 1450.134 > 384.2 > 2 5 10 $$$$