69238359 -OEChem-04262421023D 59 62 0 0 0 0 0 0 0999 V2000 1.6510 -6.1484 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 0.6129 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -1.3607 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -0.0930 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -1.1756 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 3.6973 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 -0.5767 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.2514 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -0.1852 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 1.4983 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -1.3149 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -2.5049 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9490 1.1380 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.3803 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -3.7698 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 0.9770 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6465 0.9657 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -3.5495 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -4.9216 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -0.0976 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.8109 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9598 0.6438 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0010 0.6326 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6575 0.4716 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 1.2002 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 2.3962 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -7.2832 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 3.7130 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 4.8699 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 6.0891 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 4.9013 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 6.1138 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -1.1651 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -1.2155 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -0.3500 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -0.3647 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 0.4156 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 0.4313 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 2.1192 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 2.1266 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 1.1751 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -2.1710 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -3.8952 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 1.1066 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1455 1.0867 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -3.4890 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -5.6608 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4710 0.5180 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5441 0.4980 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7119 0.2120 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 1.1661 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 2.4291 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -7.3283 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -7.3207 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -8.1747 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 4.8468 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 7.0184 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9840 4.8660 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 7.0525 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 31 2 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 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 3 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 30 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 > 69238359 > 1 > 1 30 6 9 50 76 71 59 26 100 48 67 27 12 93 107 104 63 99 105 81 18 10 66 88 96 44 28 22 69 65 52 46 55 42 57 94 19 2 41 74 58 32 91 33 43 51 31 49 13 47 108 24 3 16 17 60 38 78 8 64 53 68 25 102 111 84 4 14 77 11 35 90 101 5 21 23 110 82 54 34 45 106 85 70 20 95 15 72 7 36 56 79 37 103 62 40 29 92 89 39 97 75 86 83 109 98 80 61 73 87 > 47 1 -0.36 10 0.14 11 0.41 13 -0.14 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.9 20 0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.18 27 0.28 28 0.34 29 -0.15 3 -0.87 30 -0.15 31 0.16 32 -0.15 4 -0.62 41 0.36 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.27 8 0.27 9 0.37 > 10 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 6 acceptor 3 3 4 11 cation 3 4 5 20 cation 6 12 14 15 18 19 21 rings 6 13 16 17 22 23 24 rings 6 4 5 11 12 14 20 rings 6 6 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 04207E5700000001 > 96.6097 > 55.994 > 10319688 140 18410854335126928905 10411042 1 17978228262717780814 10673678 19 18339084903282253857 13008946 170 18411696565186029636 13248334 5 18410855426296411830 13835254 42 17761772863245100442 14400156 413 18338505353803031549 15400415 2 18194682802706547525 15419008 91 17749659728858015925 15439362 3 18268432524629669884 15890870 6 18339081626534073184 17899979 129 18410858806077094616 18354007 30 17837200851212264160 19301679 30 17760921845514205106 19304671 126 17845106223540191036 19319366 153 18271804665597120540 19427546 62 18337953497274556970 21057603 323 17835241521716991102 22311459 1 18338797819289062558 23522609 53 17774738485164985881 23729417 116 17189829947721275742 23845131 108 18264489666624735442 27425 322 18270965772874335108 3627633 1 17401768519377841366 4516262 110 18338509850586071237 4760202 70 18270953679317411935 563151 97 18195800997821226735 6695519 79 17979105938936163803 9849439 229 18265053720401095940 9962374 69 18338224969726720023 > 627.77 24.34 11.45 0.79 88.47 5.18 0.01 -23.45 0.22 -35.93 0.16 1.6 -0.16 -0.01 > 1350.271 > 341.9 > 2 5 10 $$$$