68142546 -OEChem-05122413253D 53 55 0 0 0 0 0 0 0999 V2000 -7.1916 0.2283 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -3.2169 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -2.2749 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3177 -1.6532 0.0202 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.4326 0.1523 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.3298 0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 0.9485 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 2.6887 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 2.2138 -0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4285 -0.4741 -0.3182 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8659 0.4427 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.2103 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 1.3744 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.7003 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 -0.5192 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 1.3616 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 0.2802 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.4050 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 -0.5729 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 0.8947 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -0.9763 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 3.0390 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -0.0325 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -1.8805 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.4078 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 4.5004 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -3.6154 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -2.7258 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 0.8503 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -0.5445 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -1.2198 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -0.2884 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 1.3581 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 2.4062 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.6575 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.2226 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 -1.4148 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -0.8753 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 1.1491 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 0.6881 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -0.9512 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 -1.4138 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -1.3018 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 0.3195 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.7396 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 5.0848 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 4.7995 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -3.3167 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -3.2652 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -4.7099 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 -3.4143 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -3.2581 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8820 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 68142546 > 1 > 1 44 36 48 66 19 80 76 31 34 40 77 58 37 85 41 87 64 98 27 8 84 89 81 92 59 91 43 2 88 39 7 96 30 72 45 16 46 67 21 78 61 33 53 28 97 9 6 71 82 18 75 51 14 63 5 79 52 69 42 26 15 24 32 50 10 22 56 94 20 38 12 70 83 57 73 11 55 25 47 49 86 90 13 93 29 60 74 65 17 35 54 4 68 95 62 3 23 > 28 1 -0.27 10 1.03 11 0.27 12 0.27 13 0.37 14 0.37 15 0.27 16 0.41 19 0.28 2 -0.36 20 0.31 21 -0.15 22 0.48 23 -0.15 24 0.08 25 0.08 26 0.14 27 0.28 28 0.28 3 -0.36 4 -0.52 43 0.15 44 0.15 5 -0.52 6 -0.81 7 -0.84 8 -0.62 9 -0.62 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 7 8 16 cation 3 8 9 22 cation 6 18 20 21 23 24 25 rings 6 6 7 11 12 13 14 rings 6 8 9 16 18 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040FC5D200000001 > 106.8046 > 50.997 > 10411042 1 18266741278150897566 10670039 82 15864349087259693951 10835480 77 18336548338958248977 11135609 127 18270111461004262289 12107183 9 17982745077816863217 12553582 1 18050308985422902186 12838863 1 18262795139298735514 13533116 47 18271807947421236993 1361 2 18410012165006881699 14400156 413 18340476864014342205 15183329 4 18408604734984735219 15483637 11 18050289459806359523 19427546 62 18121500412778991868 20028762 73 18202284667709479806 20157964 124 18339364166508952001 20645477 70 18335139804206503400 20771845 140 16773793667417799982 20771845 171 18040722489933520244 21285901 2 17822009783106241437 21344244 78 17988354897831960280 221357 26 18333450919622705517 22956985 138 16341200626963010877 23081809 10 17775295980330268129 23559900 14 18408604789970302472 23569943 247 18042683901959281195 249057 25 17988374710706150121 255183 451 17985558749436779062 3004659 81 18333450928185993731 335352 9 18410299112325770126 3633792 109 18410575064190634105 4073 2 18189338051546452131 4098825 35 18410572852377681709 46194498 28 17894915143812214844 5309563 4 18266744584938111822 57527295 17 17606402047449082024 58260988 393 16343421696739841050 59682541 52 18335423482369639493 6004065 56 18411417293928273682 6025842 7 18340209686518484012 6438161 24 18334288747667700586 > 521.98 20.02 3.97 0.9 59.34 1.26 -0.23 -9.52 3.11 -9.18 0.17 0.2 0 0 > 1096.474 > 294.4 > 2 5 10 $$$$