2762612 -OEChem-05102423553D 70 77 0 1 0 0 0 0 0999 V2000 0.2689 2.1713 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -2.5086 -3.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.8872 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -4.4910 3.2317 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7171 -6.3507 1.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 2.6961 0.2254 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0780 1.8500 0.2317 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.4665 1.9137 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 1.2421 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 2.4579 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 2.0062 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 0.4289 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -0.1544 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.6255 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 1.3678 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 3.9504 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 3.5116 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 4.1859 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 3.2550 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 2.1780 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 1.0177 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.1726 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -0.0127 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 4.5520 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 4.0558 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 -0.1391 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.0332 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 0.8694 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.2335 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -0.6428 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -0.3526 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.7647 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 -2.1132 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -2.7113 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -2.8770 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -4.2593 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -4.0936 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -4.8675 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -1.9387 -2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -5.0767 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 4.2073 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 4.3955 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 3.9955 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 3.7660 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 4.5436 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 4.6030 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 3.6648 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 3.3470 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 2.9327 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2619 2.0643 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 0.7482 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 1.5780 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 5.6424 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 4.1923 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 5.1146 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 3.9894 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -1.0658 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -0.3846 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -1.4887 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -1.8417 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 1.0370 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 0.4726 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 -0.8498 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.0508 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 -1.4225 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -1.8476 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -2.3894 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -4.6009 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -5.9420 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -1.9837 -4.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 39 1 0 0 0 0 2 70 1 0 0 0 0 3 39 2 0 0 0 0 4 40 1 0 0 0 0 5 40 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 26 1 0 0 0 0 12 31 2 0 0 0 0 13 27 1 0 0 0 0 13 32 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 2762612 > 1 > 1 > 41 1 -0.16 10 -0.12 11 -0.14 12 -0.12 13 -0.14 14 0.08 15 0.08 16 0.14 17 0.14 18 0.35 19 0.37 2 -0.65 20 0.35 21 0.37 23 0.03 26 0.14 27 0.14 3 -0.57 30 -0.06 31 -0.15 32 -0.15 33 0.03 34 0.09 35 -0.15 36 -0.18 37 -0.15 38 -0.15 39 0.63 4 -0.9 40 0.98 5 -0.9 6 -0.09 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.5 8 0.37 9 0.1 > 5.6 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 39 anion 3 4 5 40 anion 6 1 14 15 22 23 30 rings 6 33 34 35 36 37 38 rings 6 6 8 10 16 18 24 rings 6 6 8 12 20 26 28 rings 6 7 9 11 17 19 25 rings 6 7 9 13 21 27 29 rings 6 8 10 12 14 22 31 rings 6 9 11 13 15 23 32 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002A277400000001 > 126.8363 > 81.513 > 10050765 1 18195245749340635888 10074138 170 18123166146961472992 11115154 58 17408775050168433919 11135926 11 18339635634834693245 11297010 23 17981030926183517661 11421498 54 16987722281964103457 11991303 11 18188211021308694014 12788726 201 18050830406488706275 13140716 1 17762900265741682896 14150023 79 18265332803249496221 14790565 3 18412546483321648464 15200665 1 18341049739177333146 15219462 58 17828225220181964249 15361156 5 18269843189373451452 15484559 13 18197784293432717244 15775530 1 17770819910842209734 15815584 197 18050591554645602042 15968369 153 17912357929693266040 18681886 176 18272363136400896928 19301679 30 17760088814994776138 19311894 1 18057586854466376311 19315092 285 15003613778214399010 20028762 73 18200589194381196220 20101258 96 17547856716349572929 21033648 29 17702363105911374864 21133410 230 17759854403826836538 21133665 82 18269560443260838622 21796203 349 16682355828130753403 22311459 1 17979356361210445072 23559900 14 17265534643861521959 3383291 50 18409163325008476226 350125 39 18412826863134777496 376196 1 18272654502158996086 4058900 60 18263092019456914120 4408954 64 16521350410111557171 469060 322 15720500135253078594 5309563 4 17113256101561733802 70251023 43 16831764631580699006 9981440 41 18335145267584317569 > 783.87 11.13 8.21 1.82 4.6 8.22 0.8 -14.34 -0.51 -3.06 -4.07 -0.53 3.62 -0.06 > 1777.217 > 404.9 > 2 5 10 $$$$