3174509 -OEChem-04262422363D 76 80 0 1 0 0 0 0 0999 V2000 0.6380 -0.5038 4.0377 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.0858 -2.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -0.0074 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 3.7983 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -1.6646 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 1.5067 1.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 1.0976 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 1.8660 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -2.4897 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -3.4779 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -3.2173 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -4.5962 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -4.3361 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -5.3125 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.2221 1.4234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1527 -0.4758 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 1.5526 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 1.3188 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 1.3431 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -0.6198 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -0.3341 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 1.5902 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 2.7190 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -0.5672 -2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9825 1.3124 -2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -1.5218 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 2.6431 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -2.1258 3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.6624 4.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 3.2973 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 2.0138 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 2.8993 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 1.3138 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 0.9683 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 0.9818 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 0.2907 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 0.3042 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.0413 -2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -1.8208 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -2.9558 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -3.9273 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -3.6500 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -2.5066 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -4.1824 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -5.3178 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -3.9118 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -4.8774 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -6.0595 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -5.8554 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -1.9884 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 0.3494 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.9613 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 2.5756 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 2.0662 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.3429 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 0.6274 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 2.3417 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.7153 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.9130 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 1.0963 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 2.6702 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -1.6392 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -0.0802 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0316 1.6248 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 1.8642 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -1.7483 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -2.8622 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 1.2954 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -1.9486 5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 3.9868 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 3.2346 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 1.2074 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 1.2465 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6014 0.0199 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.0475 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9915 -0.5689 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 50 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 3174509 > 1.2 > 4 131 110 98 138 91 9 40 95 145 33 142 140 106 125 46 119 104 129 34 35 130 141 124 57 90 118 84 41 80 39 149 7 32 137 96 135 87 12 126 109 69 99 105 72 50 144 37 51 79 43 113 64 47 53 19 123 94 30 14 71 103 92 122 60 24 81 48 117 86 112 27 56 134 147 82 1 66 36 5 146 73 61 77 2 139 28 58 55 63 143 70 31 44 102 88 148 128 121 29 17 3 8 107 97 59 6 16 78 11 120 74 10 127 89 21 85 22 93 20 132 111 52 76 75 68 18 54 45 49 13 101 114 38 83 115 25 133 67 42 15 26 62 23 116 108 100 65 136 > 44 1 -0.08 15 0.54 16 0.57 17 0.3 19 0.27 2 -0.56 20 -0.14 21 0.27 22 0.27 23 0.71 24 0.28 25 0.28 26 -0.15 27 -0.24 28 -0.15 29 -0.11 3 -0.57 30 -0.15 31 -0.2 32 -0.15 33 0.05 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.73 50 0.37 6 -0.66 66 0.15 67 0.15 68 0.27 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.03 9 0.3 > 14.4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 cation 1 8 cation 1 8 donor 5 1 20 26 28 29 rings 5 8 27 30 31 32 rings 6 2 7 21 22 24 25 rings 6 33 34 35 36 37 38 rings 6 9 10 11 12 13 14 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0030706D00000004 > 76.2372 > 60.898 > 10258939 38 17693932300152635984 11093857 51 18125985101597078798 11445158 3 17534314787787768790 11578080 2 15408056369657906761 117089 54 17630037407219171279 11991303 11 18041002885686743727 13782708 43 15984810545806421597 15328829 1 18042101221015168482 15950262 2 16299492891542890909 15975801 100 17895176801920364485 17909252 39 16486965164064088679 19319366 153 17822555145347966514 19958102 18 18411423891071991172 20028762 73 17841673484251029983 20764821 26 18269272366513186011 20775438 99 17771603909703517220 21344244 181 18202565107060046839 21583282 1 17677034807202786804 437795 70 17917421086102500511 44802255 64 16299541373323507528 563151 40 17822291335514007226 58260988 647 16415483769837561004 > 748.34 13.67 5.47 3.82 7.11 6.79 -2.43 -8.42 17.2 -3.38 -0.95 4.07 1.03 -2.36 > 1580.043 > 420.9 > 2 5 10 $$$$