58809697 -OEChem-04262407183D 69 72 0 0 0 0 0 0 0999 V2000 6.2540 -0.8040 -0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.3324 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -2.0881 -0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -0.6401 -1.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -2.6592 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 0.9609 -1.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 4.0955 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -2.7423 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -0.4913 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -2.9292 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.6783 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -1.1555 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -2.2659 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 0.1300 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 -1.8232 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 0.2445 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 1.2134 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -0.2812 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.0525 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -2.2703 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 1.4425 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 1.9857 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 2.4115 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 3.3265 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 2.5261 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 3.8501 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -0.6562 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -3.0698 1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 -1.4745 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -2.6826 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -0.5986 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 4.1930 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 5.3156 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -3.3525 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -3.1175 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -0.7217 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 0.5690 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -2.6983 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -3.9860 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -0.0564 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.3030 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -1.9718 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.2189 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -3.3299 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -1.7548 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 1.1394 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 2.0840 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 1.7244 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 1.6055 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 0.9887 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 3.2552 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 3.2187 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 4.0626 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 3.4596 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 4.7563 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 3.1026 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 0.2848 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -4.0202 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 -1.1710 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 -3.3271 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 -1.5332 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -0.4033 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 0.1763 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 4.3492 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 5.0139 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 3.2591 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 6.1971 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 5.5052 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 5.2246 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 18 2 0 0 0 0 5 15 2 0 0 0 0 5 20 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 58809697 > 1.4 > 1 89 70 72 93 84 59 94 66 83 71 24 68 90 39 55 25 44 77 57 108 105 37 62 58 48 60 99 38 47 51 107 104 42 75 52 82 98 43 27 95 79 40 85 103 30 36 86 54 76 101 87 5 9 35 92 73 106 17 32 14 91 96 63 13 12 88 41 65 26 34 23 22 100 46 64 102 7 78 74 4 28 6 15 69 50 2 81 53 67 33 80 3 21 45 11 97 29 10 49 19 18 20 8 31 56 16 61 > 40 1 -0.36 10 0.27 11 0.27 12 0.41 13 0.41 14 -0.14 15 0.48 16 0.08 17 -0.15 18 0.41 2 -0.81 20 0.31 21 -0.15 22 0.37 23 -0.15 25 -0.15 26 0.27 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.28 32 0.27 33 0.27 4 -0.62 46 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 7 -0.81 8 0.27 9 0.27 > 11.2 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 6 donor 1 7 cation 3 4 5 15 cation 3 4 6 18 cation 6 14 16 17 21 23 25 rings 6 19 20 27 28 29 30 rings 6 2 3 8 9 10 11 rings 6 4 5 15 18 19 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03815D6100000001 > 102.7977 > 56.002 > 10 15 18261107529997775794 10290309 65 18410573946708866015 11796584 16 10879997952131229046 12664476 115 18342740732626814278 12925494 130 18337664205352197653 14347329 18 18200018548141747248 14932701 244 18187364354849005193 15183329 4 13686033015798542546 15338160 23 18335707105178105933 15575132 122 18342452647146971288 16067689 391 16914824618346076532 16708801 149 18053075364488158304 19377110 9 16443339906008219934 22956985 138 17177443348814195619 23398203 216 18056207864731759049 2747138 104 18115597074498192810 3418910 222 17750246961717752396 4144715 1 18262243222725673186 4394409 98 10015046243308875481 5104073 3 17968080994369086170 550186 72 18339353179929549781 6703917 75 17895490206407327766 > 643.37 19.11 5.98 1.86 24.96 8.3 0.01 3.68 3.48 -9.06 0.7 -0.47 0.32 3.91 > 1357.597 > 362.1 > 2 5 10 $$$$