66882003 -OEChem-05042400363D 42 43 0 0 0 0 0 0 0999 V2000 -1.0440 2.7066 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -2.4366 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -1.9127 -1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -2.1217 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 1.2228 -0.1287 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2708 -0.3838 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -2.0900 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 0.6387 -0.6813 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1660 -0.8536 1.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7227 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 1.1534 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.2932 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 2.1914 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 1.2417 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 2.1033 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.6222 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 1.8316 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -0.2564 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 0.6396 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 0.0397 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 2.1277 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 1.2318 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -1.7071 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -1.4938 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -3.8020 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -3.1224 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.0279 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -0.2931 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.9142 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 2.4488 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 3.3614 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 0.4329 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 3.0546 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 1.4751 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 -0.6221 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -1.7311 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -4.3362 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -3.8549 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -4.2682 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -3.3272 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -3.0039 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -3.9564 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 66882003 > 1 > 1 25 8 125 20 137 123 19 112 88 73 68 78 100 92 141 59 5 16 149 151 108 42 83 94 81 132 102 87 145 2 116 82 119 55 34 60 43 86 148 11 93 29 61 22 58 138 133 70 146 79 90 129 10 13 63 117 41 122 31 51 36 134 56 39 111 47 28 17 101 6 4 104 57 114 118 121 74 40 89 45 143 66 96 49 103 80 32 120 46 14 142 52 64 107 77 110 147 75 135 30 15 99 115 23 67 18 84 144 71 21 69 127 130 95 48 106 7 72 131 35 9 126 3 136 91 26 139 98 113 33 105 109 24 62 53 85 150 140 124 50 54 44 76 65 97 38 12 128 37 27 > 34 1 -0.17 10 -0.14 11 0.13 12 0.2 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.09 19 -0.15 2 -0.43 20 0.1 21 -0.15 22 -0.15 23 0.66 24 0.63 25 0.28 26 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.57 5 -0.52 6 -0.52 7 -0.57 8 0.91 9 -0.9 > 8 > 10 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 6 10 11 13 14 15 16 rings 6 17 18 19 20 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03FC89D300000001 > 98.3171 > 50.829 > 10616163 171 18341618139486028463 114674 6 15964253333721854071 11578080 2 18194375979323778261 12403259 327 17274241856371746313 12553582 1 18409723002144141273 12633257 1 17489298664390234371 13257819 101 14707787220234235070 14117953 113 17980472370112319861 14725015 67 15527137331953750411 15064986 96 18055658130697980259 15403338 16 17679019305959527691 15537594 2 18409737269914566443 16110190 28 18196931068046601970 17349148 13 17749384863234567320 19319366 153 18120382218000793133 20715895 44 9725983481701117299 235170 7 14851899018705155554 23598288 3 18190737527589794673 238 59 17242149448413625513 392239 28 18128516345189451024 463206 1 18266180711060384851 57091435 65 18336835173806283598 602551 16 17846223292698061660 7064713 232 17916299438170770763 > 484.02 9.57 3.95 1.71 0.73 2.52 -0.18 3.29 1.49 -1.43 -0.55 0.18 0.81 -3.54 > 1035.905 > 268.1 > 2 5 10 $$$$