34087497 -OEChem-04242422283D 54 56 0 0 0 0 0 0 0999 V2000 -0.9932 1.5432 -1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 1.8490 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -1.0547 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 0.2413 0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4155 -0.6655 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 1.5514 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 0.3047 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 0.5250 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -1.0080 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 0.5758 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9448 -0.9482 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 0.1825 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.5869 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 1.5322 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 1.5126 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 2.6984 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -0.9107 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -2.1181 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 2.8938 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -2.0581 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -3.1914 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -3.3116 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -4.3850 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -4.4451 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 4.0886 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -3.1281 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 3.7566 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 2.3826 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 -0.2364 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 1.4936 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 -1.1699 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 -1.8679 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1873 1.4288 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 0.7326 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -1.9108 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3265 -0.1884 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -0.3164 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -0.4125 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4308 -0.5740 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 2.1671 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 2.1326 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.5354 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3273 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 3.6120 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 -1.1548 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -3.3769 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -5.2758 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -5.3744 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 5.0792 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -3.2866 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -2.1554 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -3.8893 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 4.4338 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 1.6704 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 34087497 > 1 > 1 111 87 48 46 38 90 106 79 71 57 22 94 89 95 103 68 63 91 39 25 108 32 55 88 114 78 101 54 40 76 102 34 56 70 67 113 77 109 53 85 82 72 83 62 69 100 49 14 28 18 50 51 41 59 20 19 107 29 66 119 7 80 60 86 99 31 117 115 17 33 92 35 42 36 30 98 105 24 43 81 74 47 75 45 58 21 112 64 23 6 84 93 65 5 96 110 116 52 97 26 8 61 9 44 37 13 118 104 10 11 73 4 12 3 16 27 15 2 > 39 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.3 14 0.62 15 0.12 16 -0.11 17 0.54 18 0.09 19 0.09 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.01 3 -0.57 39 0.36 4 -0.81 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 53 0.15 54 0.15 6 -0.73 7 -0.54 8 0.27 9 0.27 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 2 19 25 27 28 rings 6 18 20 21 22 23 24 rings 6 4 5 8 9 10 11 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0208224900000001 > 59.6083 > 55.824 > 10050765 1 18339643331289499889 102385 1 18194121815553401389 10411042 1 18123470476029273294 10835480 77 18408315589329010677 11135926 11 18339915030698436549 11204353 107 18338240465599803307 11719270 70 18337387257233963705 11763715 3 17691432727712506022 12788726 201 17036421670608567434 13073987 5 18340497725202287873 13533116 47 18272087201836506761 138480 1 18194965145946322072 13955234 65 18412825802176940352 13968360 50 18338230578267693257 14028597 1 17775297074660985056 14790565 3 18049722124674731820 15775530 1 17825370895748143724 15927050 60 18197498630673722782 16114785 44 17336455810790543656 19315958 150 18335421288659592973 19319366 153 18200027477057164325 20771845 171 17895486920145040348 21049683 271 18334868173753563732 21703447 108 18337104571139707689 22224240 67 18198058277623239449 22956985 138 18262234396762500186 23559900 14 18265607685467257889 23845131 108 18194116545875403482 244849 19 17969765428891986213 249999 5 18412542132793584176 3421961 26 18409168770995215343 4340502 62 18341054137192325333 5104073 3 18341909454903111241 5265222 85 17831872608883041268 5309563 4 18195809557975675818 5385378 56 18340211881125505201 59755656 215 18409733988412307604 6376802 90 18040427803431385993 6669772 16 18340488975720565364 6673363 416 17908717129727230302 > 538.69 15.68 6.27 0.93 32.01 2.55 -0.1 0.44 0.44 -15.14 0.78 0.81 -0.06 1.54 > 1135.701 > 300.4 > 2 5 10 $$$$