70766956 -OEChem-05062420063D 61 64 0 1 0 0 0 0 0999 V2000 -3.0058 1.9797 1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 3.9135 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -1.6039 -0.7806 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6803 -4.2108 0.2409 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1112 1.2202 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -1.6783 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -2.8982 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -1.8789 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -3.5557 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -3.3317 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -1.0385 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -0.4962 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -5.4160 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 0.7057 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -1.2152 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.7183 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.5201 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 1.5320 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -1.4222 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.0132 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 1.3587 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 0.3136 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 2.5032 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -0.9056 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 2.1566 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 3.3011 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 3.1278 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 0.8765 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 0.9656 2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 4.8820 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.4421 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -0.7162 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -2.7596 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -3.6027 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -1.4742 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -1.2770 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -2.8522 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -4.3099 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -3.2988 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -3.7818 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -1.7780 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.2152 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -6.1394 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -5.9156 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -5.1933 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -2.1677 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -2.3775 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 1.9689 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 0.5911 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 2.6501 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 -1.4618 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 4.0344 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 1.5748 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 1.4055 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5307 0.0864 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 0.9578 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 1.1957 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -0.0298 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 5.4158 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 4.4092 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 5.6280 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 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 28 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 70766956 > 0.8 > 1 54 128 111 9 17 142 95 43 134 75 92 56 15 14 130 114 74 116 19 81 100 76 110 65 60 16 115 48 122 4 125 85 32 47 57 5 98 40 69 59 101 10 41 38 2 104 140 70 77 94 22 39 133 3 29 137 127 112 138 87 21 31 118 86 90 135 58 107 88 20 109 13 27 61 12 28 124 55 97 78 72 89 132 52 129 82 126 51 49 53 23 131 44 62 93 68 106 105 42 46 11 79 26 113 96 99 66 141 120 8 7 34 64 25 35 117 63 123 119 84 91 36 136 80 45 71 139 103 6 37 30 121 18 83 24 73 102 33 67 50 108 > 34 1 -0.36 10 0.27 11 0.41 12 -0.14 13 0.27 14 0.31 15 -0.15 17 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.28 3 -0.81 30 0.28 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.27 7 0.27 9 0.27 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 6 16 17 19 20 22 24 rings 6 18 21 23 25 26 27 rings 6 5 12 14 15 16 17 rings 7 3 4 6 7 8 9 10 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0437D16C00000001 > 111.9729 > 45.708 > 10074138 170 18265594555351015338 10688039 33 18267302217110220967 11456790 92 18122355833706916275 11582403 64 16664837433629663069 12156800 1 17982976074095321187 12160290 23 18129682858032295917 12293681 4 18337385054105664487 12422481 6 17986421994950057419 12608794 3 18339096946982351889 12788726 201 18267563823446959498 13004483 165 18194959871130526578 13140716 1 18193836178678696654 13540713 4 18131352986905635030 13583140 156 17386279879872435564 140371 6 18336830891465355622 14866123 147 18265616476981080122 14955137 171 17256810521332336876 15324884 4 17831610607255992789 15338160 23 18060144292626507216 15927050 60 18122622747710368718 17138139 8 17627189474656334093 20600515 1 18267877253323289687 21033648 29 18195237816198670448 21049683 118 17909796917598092704 21344244 78 17696765727941897443 23559900 14 17615113826143148183 23845131 108 18120368757657683765 24893989 43 14656369666372284032 350125 39 18200868608596855632 4058900 60 17837777724995243504 469060 322 18187364350390266468 484985 159 18188195546758316926 5080951 261 17749654225749498377 5104073 3 18271792516384399874 59755656 520 18193830449603735244 6086070 43 17903050547033712031 653340 110 18410569592022965010 7226269 152 18336816585034787335 7399639 24 17903927651979544077 9777508 108 18411134693474880814 9981440 41 17975698294704050193 > 590.7 10.57 6.44 1.65 19.79 1.66 -0.77 0.52 -3.62 -13.62 -0.13 -0.93 -0.48 1.23 > 1272.624 > 325.8 > 2 5 10 $$$$