4661803 -OEChem-04242421053D 59 62 0 1 0 0 0 0 0999 V2000 -3.9329 1.7026 -0.8617 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -2.1880 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 3.2612 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -0.4575 0.1845 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6216 -0.4313 -1.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 1.8157 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 0.8730 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 0.8139 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 1.9156 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 1.8291 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -1.1108 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.9913 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 2.2790 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 1.0744 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -1.1920 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -1.1174 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 -0.9048 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 0.3285 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 2.5037 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 3.0420 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 3.2623 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.3886 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.5414 -3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -1.9685 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -2.0339 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -0.8654 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 0.4936 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.7940 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 -0.5642 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -2.6900 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.5217 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -2.4340 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 1.0108 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 1.0715 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 1.7922 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 2.9202 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -1.2990 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -0.4418 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -0.7807 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -2.0853 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 0.2945 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.2480 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 3.8340 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 4.2111 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -2.8031 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -3.1600 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -2.1998 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -1.0053 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 0.5455 -3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -0.8155 -4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -2.9393 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -2.2491 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.1915 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 1.4467 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -2.6185 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 -0.4274 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -3.3963 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.3269 3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -2.9431 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 42 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 2 0 0 0 0 8 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 23 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 27 2 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 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 59 1 0 0 0 0 M END > 4661803 > 1 > 1 108 141 55 172 146 150 161 131 117 143 160 46 49 174 153 51 92 28 43 26 68 60 162 140 13 182 33 115 122 18 152 135 138 53 110 165 89 5 176 125 83 39 101 38 144 36 88 62 47 111 6 10 70 112 170 61 179 90 87 168 180 155 63 58 76 93 95 19 57 158 105 145 175 123 44 133 107 40 129 34 59 103 16 106 20 159 22 130 29 169 50 11 124 91 116 41 35 2 69 113 104 31 54 7 102 64 114 45 173 136 30 3 72 154 118 147 42 48 157 181 134 74 120 121 109 32 100 126 15 163 82 99 178 27 71 65 119 14 128 84 81 21 167 86 37 96 149 4 9 166 25 66 85 23 94 137 171 183 17 75 177 8 67 77 164 98 73 151 79 148 156 132 12 80 52 97 78 142 24 56 127 139 > 43 1 -0.2 10 0.1 11 0.37 12 0.3 13 0.09 14 -0.15 15 0.54 16 0.1 17 0.09 18 0.1 19 0.54 2 -0.57 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.84 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.48 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 -0.73 7 0.37 8 0.12 9 0.3 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 16 25 26 30 31 32 rings 6 17 18 24 27 28 29 rings 6 8 10 13 14 20 21 rings 7 1 5 8 10 15 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0047222B00000001 > 120.9518 > 40.614 > 10674148 151 17630070324202623964 11445158 3 17173481764473017085 11578080 2 17096915867949618701 12128747 34 18114177485629567005 12156800 1 17480908204911202053 12166972 35 17386017139600813158 12422481 6 17917722270314509532 12467345 10 18201168714529156603 12553582 1 18339062814038083808 12788726 201 18122611765647271705 13402501 40 18187653538911989546 13583140 156 18335977653779400565 14040221 299 18113898217570462178 14279260 333 18119526540943012114 14840074 17 18201442488613797621 14955137 171 18342745087491589368 15064986 96 17987822747426452587 15537594 2 18270967950528735732 15721738 202 17241631526886786093 17349148 13 11891328716772102114 18608769 82 18262244425589945688 20764821 26 17615962644692396380 23559900 14 18187080659337596941 2818148 4 18200024191501875358 354706 132 17169284653879972382 3737641 26 18408888455506785096 392239 28 18260271862447626627 463206 1 18337111284104720745 86090 222 17387413656464028331 9896288 288 17910679757174577704 > 635.71 11.65 3.78 2.22 3.65 1.8 -1.51 -4.73 3.71 1.24 0.86 -1.83 -1.07 0.82 > 1357.643 > 352.7 > 2 5 10 $$$$