60183899 -OEChem-04262413533D 81 85 0 1 0 0 0 0 0999 V2000 -5.9988 1.9832 0.0647 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 0.3845 1.5384 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 1.2589 0.9021 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -1.3087 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 2.0562 1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 4.9343 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 2.0958 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -1.0467 1.0640 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4477 1.4225 -1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.5580 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5106 -0.7067 0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1574 1.5804 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -1.6822 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 2.9589 1.1256 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5882 0.2141 -2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 0.9468 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 1.7344 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -0.3464 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -2.4381 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -1.1806 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -0.6626 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -2.1512 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 0.4643 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 4.3091 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 2.2688 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.7347 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.0231 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 2.7705 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.9985 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -1.7994 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 -1.3793 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -2.9158 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 0.5131 -2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -1.7652 3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -1.7663 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -2.7224 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 -0.6263 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -0.1525 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 -2.2977 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 0.1559 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 0.8468 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -1.9894 -2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -0.7625 -2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 1.0543 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -0.3876 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 1.1210 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 2.4507 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 -2.5783 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -2.0670 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 3.1422 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -0.4037 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 1.1279 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -0.3116 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -2.8085 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 -3.2588 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 4.9638 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 4.2456 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 2.0980 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 1.3148 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 2.8814 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -2.8239 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -1.4854 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -0.6587 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 -2.0235 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -0.3651 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 2.7506 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 3.4453 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 3.1184 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -0.2552 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 -2.6963 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -3.6748 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 1.3951 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -1.6156 4.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -2.6408 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -3.3224 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -0.6214 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 5.7966 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -3.2596 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3151 1.1052 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -2.7046 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -0.5226 -3.9178 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 > 60183899 > 1 > 1 27 66 31 22 65 57 68 48 33 55 42 62 37 14 13 45 35 39 38 30 9 8 7 34 61 49 28 21 56 51 4 64 41 47 23 46 40 44 24 26 36 43 10 17 16 53 3 50 19 6 52 29 32 67 12 11 59 18 63 54 2 20 15 60 25 58 5 > 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 > 0396555B00000001 > 126.7269 > 50.837 > 11377469 6 18267325200019000801 11607047 403 16270498954395802368 11828532 37 15267336341314885695 12166972 35 17417813984925285469 12655364 74 13413048601069358022 12788726 201 18193281792937659985 13726171 33 15791732975753787325 13947930 73 15051731971778074148 14114206 34 18335718108588958248 15001296 14 17981870141702836879 17349148 13 16342872073969270229 22393880 68 18262517129795843959 23559900 14 17060338517997966959 27425 322 13767924628512293723 376196 1 17333633372990091184 460360 51 17605534597188700145 513532 50 17988068002585052154 550186 83 18343015571330543844 6086070 43 18338221765495708335 > 830.55 13.67 4.01 3.74 14.15 2.55 0.47 -2.47 11.14 -2.45 -3.22 -2.48 -0.95 -2.29 > 1802.057 > 456.8 > 2 5 10 $$$$