60183828 -OEChem-04232419413D 81 85 0 1 0 0 0 0 0999 V2000 -6.1273 2.5901 -1.4967 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 2.2159 0.6451 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 2.5104 -0.3878 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 0.9475 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -1.8780 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -4.9663 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -2.3058 0.3076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -0.2090 1.4721 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 -0.8960 -1.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.2627 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6044 0.0634 0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5659 -1.9366 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 0.6873 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -3.3871 1.1321 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5650 -1.0604 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -0.6219 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.6356 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.7455 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 2.1916 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 1.4171 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 1.3083 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 2.0834 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 0.2555 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -4.5150 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -2.8498 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 0.1014 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.1311 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.2242 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 1.3898 2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 2.6134 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -0.4187 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 2.7067 2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 0.4403 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.0107 3.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 2.8144 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 2.6678 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 1.7425 -3.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 0.4439 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 -1.7849 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -0.0597 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 1.9104 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -2.2886 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -1.4260 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.9623 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.1546 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -2.8611 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.2755 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 0.9520 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.6488 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -3.7952 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -2.0168 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -0.6551 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -0.3835 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.7899 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 2.7605 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -4.2286 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -5.3606 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -2.4806 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -3.6458 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -2.0511 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 -0.4108 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 1.1663 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.2347 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -0.9355 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 0.8253 3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.2869 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -2.9715 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -2.3964 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 0.8820 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 3.4599 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 3.2315 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -0.3871 -3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 1.9819 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 3.8186 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 3.1540 4.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.9201 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -5.6942 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -2.4717 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 0.5928 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -3.3524 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 -1.8184 -3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60183828 > 1 > 1 3 59 46 9 12 48 49 45 37 40 35 27 41 21 53 58 22 25 50 64 62 44 15 39 65 54 18 13 51 36 7 55 26 63 42 52 29 56 30 34 11 6 28 47 8 61 10 57 38 60 5 33 17 19 2 24 43 20 14 16 4 32 23 31 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551400000001 > 126.6847 > 50.837 > 10721379 63 17969795077114649966 10974685 15 18265037210688825603 14068700 675 17905318525382325634 14114206 34 17914645837086688624 14347329 18 18187933935814913585 15001296 14 17487320780769995863 15082195 135 18260821614441197093 17349148 13 15841282514288056205 22393880 68 18201716267489051317 23559900 14 17822571590688188627 4058900 60 17822015336652084766 4112364 45 15719384066499801617 513532 50 17203604909114715072 57527358 35 15769234832591530009 86090 222 18126279977045359083 > 830.55 13.6 4.5 3.69 19.33 3.65 0.48 -5.63 -11.45 -2.14 2.08 -4.66 -1.73 -0.57 > 1801.228 > 457.4 > 2 5 10 $$$$