53315997 -OEChem-03282418513D 65 69 0 1 0 0 0 0 0999 V2000 4.7707 -0.2490 1.8491 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -1.5836 0.5120 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 -2.2986 2.4453 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -0.8491 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -1.6876 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 2.4167 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 4.4677 0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -2.0934 -1.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 0.2128 -1.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -0.8279 -2.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.1892 -0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3897 -2.2710 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -1.1958 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -0.8665 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -3.1748 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 1.1398 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -2.7473 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -3.6781 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 0.3478 -3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -1.2837 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.4728 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 1.9098 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 1.2413 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -2.7445 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -2.3540 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 1.3215 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 2.6695 -2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 2.7815 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 2.1127 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -2.3484 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.9579 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -1.9550 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 2.3820 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 3.5532 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 2.8829 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 3.7284 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 -1.5303 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 3.7412 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7522 -0.8746 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 0.6026 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -3.4819 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -4.0930 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.6820 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -4.0307 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -4.3614 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -3.7593 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.1502 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 0.6228 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 1.8447 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 0.6413 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -3.0553 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 -2.3555 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 0.4116 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 2.7853 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 3.3816 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 2.1895 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -2.3539 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.6531 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 3.5612 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 4.6521 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 4.3074 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 3.6561 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 -1.8985 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -0.2187 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4531 -0.5065 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 39 1 0 0 0 0 5 20 2 0 0 0 0 6 33 1 0 0 0 0 6 38 1 0 0 0 0 7 34 1 0 0 0 0 7 38 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 50 1 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 31 2 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 26 53 1 0 0 0 0 27 36 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 35 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > 53315997 > 1.2 > 14 121 90 18 84 82 102 128 2 109 100 125 171 157 67 99 138 9 33 117 126 1 139 135 58 68 27 7 93 145 96 155 130 150 8 50 110 170 73 37 66 55 113 134 166 61 112 158 3 159 62 143 131 70 79 57 26 120 165 168 142 5 137 91 20 83 48 163 65 103 147 19 40 172 4 162 41 97 161 127 141 17 123 164 136 104 39 144 75 30 85 160 69 167 36 98 32 106 15 153 151 122 45 59 31 124 35 11 54 152 87 92 94 42 101 119 21 38 118 133 52 77 154 169 86 173 25 129 53 56 46 44 174 148 74 64 60 49 78 111 34 114 108 71 16 146 28 43 140 81 89 63 23 156 72 115 95 10 80 24 116 107 105 149 51 13 12 6 132 88 76 29 47 22 > 52 1 -0.34 10 -0.82 11 0.53 12 -0.04 13 -0.12 14 0.55 15 0.51 16 -0.14 17 -0.14 18 0.14 19 0.51 2 -0.34 20 0.71 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 0.08 34 0.08 35 -0.15 36 -0.15 37 1.16 38 0.56 39 0.28 4 -0.43 43 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.36 8 -0.52 9 -0.7 > 10 > 10 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 8 9 10 14 cation 5 6 7 33 34 38 rings 6 16 22 23 28 29 35 rings 6 17 24 25 30 31 32 rings 6 21 26 27 33 34 36 rings 6 8 9 11 12 13 14 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D899D0000000E > 108.5006 > 50.903 > 10675989 125 18055372476919284665 12156800 1 17915486937896131916 12422481 6 18043230539045999987 133893 2 17605867834810419861 13965767 371 17545616551776567411 14068700 675 18411410722496779483 14840074 17 18189351078171704756 17980427 23 18200310997187004597 19319366 153 17689997164335557187 2132832 1 18341055134194034461 22907989 373 11093589166662862314 3493558 16 18265614462635559602 35225 105 16963835717930333260 469060 322 17749953233288782322 56638632 33 18264475342861577891 6287921 2 18343299297213177450 > 742.36 9.36 5.69 2.72 3.31 3.05 0.51 -5.48 -6.1 -2.68 -0.49 -0.87 1.27 -2.39 > 1632.253 > 400.4 > 2 5 10 $$$$