60183825 -OEChem-04252400393D 78 82 0 1 0 0 0 0 0999 V2000 -6.2497 -2.4022 -0.6468 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 0.9315 -1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -1.1398 2.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -4.4820 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.8153 1.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 1.3700 0.9921 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0286 -1.7569 -0.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -0.8123 -0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9096 0.6563 -0.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2254 -1.8307 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 1.6387 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -2.3050 2.3422 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1076 -1.0331 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.8754 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -1.2789 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 0.3904 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 2.2060 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 1.5920 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.2643 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 2.4416 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -1.0920 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -3.4536 3.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -1.1649 3.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 1.9028 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 1.9400 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -3.1987 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 1.8977 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 1.1740 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 3.5842 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 -1.5873 -2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 1.0278 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 0.6941 -3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 3.0334 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 3.8756 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.6665 -3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3347 -0.3082 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 1.5531 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 -1.1190 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 0.7421 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 -0.5938 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.0461 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.7360 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -2.8508 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -1.6477 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 1.5953 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 2.6757 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -2.6948 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -2.0706 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -0.4002 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -0.8415 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 3.0042 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 2.2679 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 -3.1599 3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -3.8769 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -0.7509 3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -1.5181 4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -0.3543 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 2.9402 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 1.9343 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 3.0358 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 1.5762 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 1.6738 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -3.6662 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -3.5120 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -3.4913 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.2383 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 1.2518 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 4.2614 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -2.6446 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 1.3921 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 3.2603 3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -1.0188 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 4.7623 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -5.2015 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -0.7309 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 2.5915 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 1.1506 -3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9351 -1.2254 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60183825 > 1 > 1 44 9 72 62 49 56 59 22 7 36 45 60 51 30 55 37 5 68 43 24 67 14 66 73 33 70 4 42 74 31 25 6 57 54 64 23 3 71 13 48 46 41 27 2 18 12 38 8 34 35 19 53 50 21 26 29 28 16 61 17 58 52 69 47 40 32 63 15 11 65 20 10 39 75 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551100000001 > 120.994 > 50.837 > 10974685 15 17749376118823037791 11093857 51 17894917321371039822 11115154 58 17845670152376370897 12156800 1 14533199333292260192 12788726 201 17697064460866751572 131258 43 14907920284047111108 13726171 33 16298971808651296717 13782708 43 15769770248316400405 14068700 675 15913058573224642782 15001296 14 18129365155539174159 15324884 4 17763199320551772914 17138139 8 18196949781371941576 17909252 39 17987810720805653063 19311894 1 17415298138474822297 19319366 153 18189061906318564122 20775438 99 17844792871025331951 22393880 68 18337100199522285997 23559900 14 17704352165263623869 27425 322 14997144621347212006 376196 1 17695598012264901512 4058900 60 16878232969577397077 513532 50 17989199348573872224 57527295 17 18198923443271631792 57527358 35 16917078732409149545 86090 222 18262516017752119041 > 783.36 12.71 4.25 3.71 20.1 1.21 -0.65 -1.73 13.07 -2.87 -3.27 -3.02 -2.01 1.32 > 1695.308 > 432.1 > 2 5 10 $$$$