68556881 -OEChem-03282409123D 53 55 0 1 0 0 0 0 0999 V2000 1.3552 -0.3969 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 0.0914 -1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.0425 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 2.1523 -2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -2.2910 -2.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 0.8991 -2.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -1.4463 -3.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -1.2474 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 0.3847 -0.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9771 -0.6088 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0259 1.2878 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 1.1400 -2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 2.4985 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -1.4611 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.2246 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -1.1605 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 3.7560 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 2.3758 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 0.7587 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -1.5292 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.9110 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 4.8909 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 3.5108 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2515 -0.8669 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 0.4376 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -1.8503 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 4.7684 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -2.7670 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -1.7609 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 -1.2095 2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -3.4731 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -2.4670 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -3.3230 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -1.3400 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 3.8636 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.4095 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 1.7785 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -2.3049 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 5.8702 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 3.4152 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 2.6336 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1671 1.2126 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -2.8700 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 5.6521 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -2.8614 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -2.8979 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -1.1063 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -1.5248 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0034 -0.3507 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 -2.0189 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -4.1397 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -2.3506 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -3.8727 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 32 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 68556881 > 1 > 1 19 103 40 42 16 41 59 50 13 65 52 12 27 94 109 81 47 39 43 77 54 10 106 26 58 23 9 104 24 79 56 37 25 30 53 83 29 110 11 8 108 105 14 98 95 80 96 46 61 71 64 7 91 44 88 34 60 111 48 5 22 20 75 85 70 35 51 86 93 84 90 36 32 68 4 78 45 17 74 38 49 6 62 28 15 33 101 92 97 57 107 67 2 76 31 63 102 66 55 69 72 99 3 73 82 89 87 21 18 100 > 49 1 -0.43 10 0.34 11 0.42 12 0.66 13 0.09 14 0.66 15 0.08 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 47 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.57 8 -0.57 9 0.4 > 10 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 6 12 anion 3 5 7 14 anion 6 13 17 18 22 23 27 rings 6 15 19 20 24 25 26 rings 6 21 28 29 31 32 33 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0416185100000001 > 110.5436 > 61.043 > 10074138 170 17473805248480412032 10794284 68 17981356433375208800 11578080 2 18041266704348410517 11763715 3 18121240696427920994 12160290 23 17265507177334648056 12422481 6 17417527986868113874 12788726 201 18120948200412440450 133893 2 17909509017460849222 13540713 5 17773588511475539519 13583140 156 18337381742907107157 14020679 6 17980207710070385380 14713325 29 17693652620277367730 14955137 171 18342184323397245878 15219462 58 18045249221621692825 15475509 35 18114477737744659363 17980427 26 18124032592077946925 1813 80 18201428135007472902 19319366 153 18263092166245412540 20101258 96 18196641896667312512 20600515 1 17974297512700083421 20739085 24 18201999915328953794 21033648 29 16844727496184268459 23419403 2 18041260111140346692 23559900 14 17821447972226345335 244849 19 17896016854921824743 3380486 145 17980720992905431148 3552219 110 18116731625207452726 376196 1 17054719119842160896 394222 165 17986121922574550753 469060 322 17912047639354380750 513202 73 17769372721601662342 563151 40 17762630877124112004 56638632 33 18187083953160606435 57527573 199 17549819985067541845 6086070 43 18272080592246023765 6703917 75 17470466486622626536 79837 15 17329984106723921192 86090 222 17385728040651094731 > 632.17 9.55 5.65 2.52 10.85 6.56 1.9 -9.44 -7.17 -8.75 -2.84 0.9 -1.03 -0.62 > 1379.312 > 339.1 > 2 5 10 $$$$