18735247 -OEChem-04252420593D 84 88 0 0 0 0 0 0 0999 V2000 0.8673 2.0735 0.6776 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -1.5386 2.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -1.4505 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -2.8700 -2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -3.9928 -1.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 -2.9412 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -0.4859 0.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -0.4406 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.7643 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 2.9774 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 3.5057 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 2.0506 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 4.1846 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 2.7319 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 3.2634 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 2.2565 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.8364 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 1.1425 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.1787 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.6241 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 -1.2047 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 0.2421 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 1.3404 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 0.1995 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 1.2923 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6902 2.2155 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 -0.0259 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -1.8560 1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -0.2598 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.5513 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9527 1.9601 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -1.6487 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1625 0.8561 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 -2.5454 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.8503 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 3.4113 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4077 -1.1927 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -3.1949 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1063 2.8661 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -2.8935 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -4.2604 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -2.2643 3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -2.1481 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 3.8408 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 2.6796 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 4.2207 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 1.7498 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 1.1333 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 5.0968 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7739 4.4927 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 3.5600 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 2.0228 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 3.8034 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 2.4211 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 2.9216 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.3817 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 2.7130 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 1.1490 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 1.7253 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 1.9894 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.0524 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 -1.6540 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 -1.6300 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1525 0.6775 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -3.3501 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 3.4969 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7224 4.3327 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 3.3475 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 -1.0586 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 -1.2875 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -2.1373 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3201 2.8894 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0215 2.5325 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8996 3.8811 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -4.9193 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -4.8965 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -3.8118 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -3.3037 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.8060 4.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -2.2334 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -4.8230 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5433 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -2.2716 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -1.0854 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 28 1 0 0 0 0 2 42 1 0 0 0 0 3 29 2 0 0 0 0 4 34 1 0 0 0 0 4 43 1 0 0 0 0 5 40 1 0 0 0 0 5 81 1 0 0 0 0 6 40 2 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 9 20 1 0 0 0 0 9 29 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 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 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 36 1 0 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 35 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 41 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > 18735247 > 1.2 > 1 37 107 46 119 123 31 102 93 34 42 97 27 89 44 129 88 69 48 125 30 117 81 72 109 38 90 116 67 98 41 122 9 16 114 65 127 25 124 17 70 64 111 21 121 35 113 39 115 130 10 40 61 92 83 118 47 104 63 100 26 19 112 14 77 101 126 110 58 71 128 66 53 82 86 23 15 75 105 59 85 106 11 76 8 62 56 36 94 108 80 96 73 79 87 52 57 45 54 32 68 24 18 51 84 13 78 120 33 28 91 29 99 20 95 3 74 2 22 103 49 4 50 55 7 60 43 5 6 12 > 41 1 -0.08 17 0.18 18 -0.14 19 0.17 2 -0.36 20 0.44 21 0.05 22 -0.15 24 -0.24 25 -0.15 26 -0.14 27 -0.14 28 0.08 29 0.71 3 -0.57 30 -0.15 31 -0.14 32 0.32 33 -0.15 34 0.08 35 -0.15 36 0.14 37 0.14 38 -0.14 39 0.14 4 -0.36 40 0.66 41 0.14 42 0.28 43 0.28 5 -0.65 59 0.37 6 -0.57 60 0.15 61 0.15 64 0.15 65 0.15 7 -0.57 8 0.05 81 0.5 9 -0.49 > 12.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 5 6 40 anion 5 1 7 18 19 20 rings 5 8 22 23 24 25 rings 6 10 11 12 13 14 15 rings 6 21 28 30 34 35 38 rings 6 22 23 26 27 31 33 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 011DE08F00000001 > 117.6058 > 66.126 > 10050765 1 18413108394219843327 11181472 205 18341616979729756209 12522641 33 18336269024893485116 12539765 74 18262808496846953476 13782708 43 16773216501797647335 14118638 360 18338793533101592295 15001296 14 18334569136086367363 15064981 113 17346027850370372861 15064986 266 18413112780156717671 15183329 4 18337383826351204755 15276724 80 18261670385667723277 15347591 1 18410014359867337579 15444296 9 17967808371531268460 1577012 14 18272928320159019009 17899979 129 18408042905638392162 19315958 150 18333453132053316797 21781055 127 17131282242885947225 23522609 53 18200614517888896489 3004659 81 18342174419265626835 3383291 50 18201990016379688127 3411729 13 18335138709506697184 394071 54 17530963604931498117 4073 2 18260550069080857971 4197921 191 18411415108154332449 9831232 110 17916022361183101415 99344 41 18339361967865556812 > 844.48 28.56 5.69 1.92 24.33 0.64 0.41 -19.44 -8.91 -9.95 -0.8 -1.86 1.27 -4.62 > 1811.961 > 474 > 2 5 10 $$$$