44202964 -OEChem-05112414173D 81 85 0 1 0 0 0 0 0999 V2000 2.8649 -0.1111 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -2.5171 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -5.2948 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5881 -2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -3.0128 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.3046 1.8239 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4929 2.3847 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 6.2307 1.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.8887 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4542 -0.3778 0.6814 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8399 -2.7447 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 0.5013 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -4.3086 0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5845 -2.3795 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -2.2183 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 0.0820 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 -0.9362 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -4.1315 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 1.0167 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -5.1899 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 0.7495 3.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.3229 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -0.7160 -2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 0.4254 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 1.5337 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 0.5147 -3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -0.7682 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 1.0710 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -1.3160 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 0.5230 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -0.6705 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 3.4217 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4202 -1.2386 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 4.3955 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0784 -0.8885 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 -2.1362 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 5.0957 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 4.6119 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3281 -1.4361 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2612 -2.6838 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 -2.3337 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 5.9938 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 5.5316 1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -2.0500 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.1189 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -3.7075 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -2.2659 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 1.5595 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.2519 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 -4.8122 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -2.0471 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -3.4705 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.9948 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -3.9901 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -3.2804 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 0.9806 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 2.0904 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -4.8556 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 -5.2419 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -6.2118 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.2026 3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.5374 3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.8211 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -1.4917 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.4899 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 0.6855 -4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 2.2774 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -5.1457 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -1.2787 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 2.0014 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 -2.2466 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 1.0391 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -0.1903 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5122 -2.4199 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 4.9535 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 4.1198 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8406 -1.1635 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7219 -3.3828 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8926 -2.7601 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 6.5638 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 5.7420 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44202964 > 1.2 > 2 58 35 11 30 72 20 48 59 8 13 78 16 68 15 27 36 18 26 66 17 46 71 21 38 29 23 65 61 25 33 55 47 28 41 14 79 12 3 6 52 74 5 40 84 54 9 32 85 89 53 56 83 70 82 73 76 31 81 7 86 87 75 88 43 77 44 62 50 4 1 42 64 67 63 19 39 60 24 10 69 45 80 51 49 34 57 22 37 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A27BD400000002 > 159.3915 > 60.899 > 10622 236 17972042440153252322 10675989 125 17912929671456084673 10721379 63 18270398433564979169 11093857 51 17753061779803818405 11115154 58 18336262324322594497 11377469 6 17775016673953274081 11578080 2 17838606757621754896 11607047 403 18411688908213766090 15001296 14 18057038232623645887 15484559 13 18056205915080123324 15950262 2 14637146977914440884 15968369 26 18122610923875776019 19319366 153 17913201246653866825 20775438 99 18053658363512038303 23522609 53 17914644802806301873 3388396 114 18190768395957569204 3504750 166 17615119993156737154 397830 11 11383831602565949055 4015057 19 18334306366066582723 4046055 25 18193559956547222175 44280117 145 17908143171477138526 44344687 77 18124339313822184291 45266715 3 18196382626698733580 57527295 17 18263945279409847468 57527358 35 16054943939336191680 6004065 56 18339363071450553584 6695519 79 17545621388537309307 6700243 42 17557168132464668716 9831232 110 18339636854615759863 > 841.52 17.5 8.84 2.56 52.18 10.09 0.17 -23.82 9.4 -12.75 -4.21 -2.53 0.27 -3.09 > 1820.12 > 457.9 > 2 5 10 $$$$