69423539 -OEChem-03282410313D 60 62 0 1 0 0 0 0 0999 V2000 2.9591 0.6865 -0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -2.0583 1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -2.3013 -1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 3.3111 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -3.5958 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 1.9627 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -0.4870 -0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7857 -1.7039 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -0.5353 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -0.4041 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -1.6952 -0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1720 -1.0273 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 1.8358 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -0.6858 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -1.0967 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 3.0859 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.6376 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 3.2228 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -1.5627 2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.8031 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.8148 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 2.2743 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 1.7687 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 2.2977 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 1.7572 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2835 1.2292 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.2047 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -1.0786 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 -0.6692 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -2.4170 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1868 -2.0077 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -2.8816 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.7187 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -2.6283 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -1.1912 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.4437 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -0.1023 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.6924 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -1.3167 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 1.9129 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 1.8397 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 -0.6194 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -1.4431 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 3.0526 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 3.9617 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 4.1394 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 2.3620 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -1.9104 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -1.9279 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.4688 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -2.9104 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 3.2442 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 2.2614 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 2.3176 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 1.3466 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -0.7564 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -0.0099 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -3.0978 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2086 -2.3696 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -3.9237 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 51 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 17 2 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 16 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 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 69423539 > 1.4 > 1 6 75 73 93 57 85 32 22 56 35 33 69 96 62 109 14 54 48 44 59 27 58 46 70 108 81 11 65 50 63 72 83 95 43 12 76 89 86 94 20 64 49 23 24 79 60 105 34 39 91 29 52 61 84 80 97 107 21 104 25 3 102 38 51 53 28 100 111 17 4 78 71 110 42 98 68 77 26 87 66 40 99 16 103 30 19 37 5 106 74 45 90 82 15 8 88 7 55 9 13 2 18 36 41 101 67 31 10 92 47 > 44 1 -0.56 10 -0.29 11 0.34 12 -0.29 13 0.28 14 -0.15 15 -0.15 17 0.66 18 0.28 19 0.28 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.4 27 0.09 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 37 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 5 -0.57 51 0.5 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 0.42 9 0.14 > 12.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 17 anion 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings 6 7 9 10 12 14 15 rings > 32 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 042351B300000001 > 105.834 > 50.814 > 10032420 55 17895180083101467017 10290309 65 18194402178839931791 10670039 82 18411980243549905030 11513181 2 18058459874745134446 11607047 403 16335790282509306427 12107698 1 18408882953880577374 12166972 35 17894348903829305494 131258 38 18188761868777913390 13402501 40 18273493463991272867 13560911 43 18040992981565726004 1361 2 18263931105959533673 14068700 675 18410013230428049720 14117953 113 18339080367880958333 15001296 14 18192711361498919957 15264996 142 18263098702600997514 15297060 5 17774727450576162299 15927050 60 17550949629668596733 20028762 73 18342177760919397718 21857420 4 15832215051930850991 23559900 14 18343013372977493321 338550 245 18338236080199992365 3680242 22 18337958990622001291 373842 8 18265333004611890378 392239 28 18411707590667784499 4280585 95 18334285462154661097 437795 70 18269859565757151926 463206 1 18335710454936397521 469060 322 18409737226774866171 > 623.33 13.93 4.65 1.46 2.38 1.54 -0.35 -7.1 -0.75 1.72 0.99 -1.03 -0.15 -1.55 > 1322.528 > 344.8 > 2 5 10 $$$$