3644439 -OEChem-04252401373D 53 55 0 1 0 0 0 0 0999 V2000 0.8472 1.0532 1.0792 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 -2.6257 0.4576 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -3.6358 0.3555 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -2.6177 -1.4036 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -1.5132 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -0.2486 2.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.9941 -2.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.1453 2.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.4431 -2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 2.0836 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 -1.2302 -0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -0.0814 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 0.8384 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 1.1520 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 2.6114 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 3.0274 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 2.9228 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 1.6440 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.2935 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.2996 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.2388 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9436 -1.3304 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -2.5394 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -1.2695 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 0.2363 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.4404 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -0.2324 3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.5200 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 2.0128 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 0.9544 4.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 3.1415 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 3.1405 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 0.9783 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 0.4914 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 3.2736 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 2.7414 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 4.0546 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 2.3827 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.9960 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 3.7647 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -2.0101 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 0.5329 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -1.1600 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.1502 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -2.5455 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -3.4995 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -2.2730 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 1.6879 -3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.9977 5.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 1.8886 3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 0.8960 3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 3.8653 -3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 3.7873 -0.2644 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 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 22 2 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 41 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 3644439 > 1 > 1 84 116 49 60 50 83 67 61 110 70 115 35 109 98 99 38 3 94 6 89 79 106 90 66 113 43 81 32 57 108 78 77 48 12 10 7 28 114 86 52 111 68 13 58 22 31 17 100 19 95 93 74 72 46 45 42 107 39 62 105 41 8 4 51 101 23 102 75 11 40 26 54 64 5 112 20 14 16 91 33 9 29 21 30 104 18 37 59 103 55 97 53 25 80 92 15 85 44 76 24 36 56 73 96 63 82 71 117 2 87 69 34 27 65 88 47 > 34 1 -0.08 10 -0.28 11 -0.85 12 -0.73 13 -0.18 14 0.18 17 0.18 18 -0.14 19 -0.09 2 -0.34 20 0.12 21 0.73 22 0.81 23 1.02 24 0.66 25 0.71 26 0.05 27 0.28 28 0.28 29 -0.15 3 -0.34 31 -0.15 32 -0.01 4 -0.34 41 0.4 42 0.37 48 0.15 5 -0.43 52 0.15 53 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > 11.8 > 10 1 10 acceptor 1 11 cation 1 11 donor 1 12 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 13 18 19 20 rings 5 10 26 29 31 32 rings 6 13 14 15 16 17 18 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 00379C1700000001 > 55.0619 > 50.831 > 10165383 225 17898580769629199917 10721379 63 14330554732035963985 11070050 100 17026005013422450105 11135926 11 18128840615868606044 11578080 2 18334586745816044300 11720765 8 17698702737281585004 12160290 23 16805603715529911379 12549972 3 18040439850271183530 12788726 201 17605825048467665985 13135754 10 16661233401995970913 13944108 23 17182768879636809853 14251757 17 18341604910934295013 14468879 13 18268412680830749140 14713325 29 18194387025503792565 15219462 58 17460296979455506488 16114785 44 18040719212029136385 18603816 31 14904828267932972300 21033650 10 17822013137976657588 21756936 100 16371021654509583454 21792965 158 17415523654439126808 23419403 2 16963275624536995347 23557571 272 18042963375042965550 23559900 14 18271518703281198086 3380486 77 17981311297347740762 345986 75 15287637817935284313 376196 1 17824810149576668501 460360 51 18410856569005139040 469060 322 17750802228190601361 508180 173 17909262490807605840 5252454 2 17751070311047807157 7399639 24 17909538803111748788 9981440 41 18116130320647497920 > 595.4 9.25 4.18 3.62 6.46 0.08 3.56 6.48 -4.41 -0.34 -0.98 -4.11 0.3 4.92 > 1264.676 > 333.7 > 2 5 10 $$$$