56395214 -OEChem-04242404363D 58 61 0 0 0 0 0 0 0999 V2000 4.7857 -5.5150 1.4186 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 0.4987 -0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 1.4968 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 2.5037 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.0754 -0.6119 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 -2.4915 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 2.1472 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.7769 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 3.1484 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.7329 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 0.5832 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 3.0752 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 0.2463 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 2.3718 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 4.3676 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 -0.7129 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 2.9607 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 4.9565 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 4.2531 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9361 -0.2294 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -2.0847 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 0.2376 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -1.0960 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -1.1517 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 -2.9241 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.2773 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -2.9148 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.7336 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -4.0086 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -3.8275 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -4.4650 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 2.6928 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 1.3993 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 -0.0100 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.2908 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 3.9946 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 3.5416 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.1451 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 2.4218 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 1.0616 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -0.3275 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 1.1631 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 -0.2021 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 4.9289 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 2.4892 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 5.9621 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.7136 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 4.7130 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1283 0.8341 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -2.4958 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -1.1870 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.1176 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8685 -0.8260 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4413 -4.0020 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -2.5677 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.2434 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -4.5049 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -4.1827 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 22 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 24 2 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 M END > 56395214 > 1.2 > 1 4 43 53 26 77 24 34 65 18 69 58 45 11 20 36 72 37 75 50 81 70 21 32 51 33 49 48 46 80 59 42 22 41 52 3 27 14 19 83 73 82 67 25 62 66 78 55 64 29 10 35 76 63 23 61 12 13 79 71 74 6 85 28 16 87 8 30 39 40 60 47 68 86 38 44 7 31 84 57 56 5 2 17 54 15 9 > 44 1 -0.19 10 0.37 11 0.27 12 0.1 13 0.14 14 0.12 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.2 24 0.16 25 0.16 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.19 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.27 8 0.27 9 0.37 > 9.2 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 acceptor 6 12 14 15 17 18 19 rings 6 26 27 28 29 30 31 rings 6 3 4 7 8 9 10 rings 6 6 16 20 21 24 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035C85CE00000001 > 96.6074 > 45.674 > 10050765 1 18412263913988302345 10319688 140 18411134775010889395 11088757 655 18118392957154762026 11093857 51 17680453300696694436 11135609 149 18264750147980892229 11204353 107 18195816394973949743 11409948 41 18197481022315417399 11719270 70 18196086874670384912 12107183 9 18056778541753293633 131258 38 18261387862655909478 13533116 47 17987806344756724417 1361 2 18194404613606087081 14675020 138 17985818470403966632 14910700 183 18198611319883661928 15003188 105 18410584955052106006 15019793 15 18267303317276866631 15297060 5 15410619220078426124 15328684 2 16844191051175989187 15538507 19 18049721811559773146 15803439 3 16740346721142529084 15911013 46 18409456899135042353 15927050 60 17982731076060123087 17492 89 18341333314430143281 18393751 57 17910375514123732872 19026451 147 18337392639223689514 19315092 285 18202008724101377161 19319366 153 17985544700329409525 19427546 62 17764870590552660408 20609170 109 16886336259528429562 20775438 99 18263635337574690851 208703 8 18269839714049284942 21585483 132 18200861994447908671 22956985 138 18337382744056655520 23569914 152 17832954215529788381 23845131 108 17478608366190148176 25222932 49 18341900692568174406 2835820 82 18410577319175850667 32027 91 18410849924748851765 4073 2 18194126446323672921 437795 96 17829904474616687643 463206 1 18120102688470207458 49967989 163 17619074932766810918 50009960 94 18262783095450385611 5309563 4 18269280075551830924 57527295 17 18265917790580399644 613672 6 17840581501072631396 6441014 3 18050568447775290798 6697151 62 18129362844589033373 6700243 42 17555473738266186950 7970288 3 18122627154219986102 9831232 110 18262237832926247925 > 604.9 17.73 8.21 1.17 41.37 1.9 -0.04 20.48 -1.27 -16.25 2.82 -0.89 0.3 -0.02 > 1294.545 > 334 > 2 5 10 $$$$