70686052 -OEChem-05132414123D 57 60 0 0 0 0 0 0 0999 V2000 -5.6217 2.3725 -1.3344 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 3.2110 -0.2609 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 2.5117 0.8293 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 0.6976 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -2.8885 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1583 1.9425 -1.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4060 1.0429 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -2.2127 -0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.5717 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.0467 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.0196 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.3269 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 -0.8425 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -1.4238 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 0.5082 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -0.1721 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 1.1522 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -2.3284 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 1.3217 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 -3.2634 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 1.1875 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -1.7206 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.4806 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -0.3010 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 0.8569 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.7672 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -1.6388 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -1.5489 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 -0.2352 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 2.2113 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 1.3802 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -0.1253 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -0.2818 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 -0.0618 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5112 -0.2184 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2369 -0.1085 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -1.5943 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -0.4669 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 1.0890 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 1.9404 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 -3.2611 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 2.2344 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -4.1110 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -2.8898 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -3.6593 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 2.1720 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 0.5760 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 0.3255 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.6629 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -2.6380 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -2.4619 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6722 -0.0871 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 -0.3668 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1348 0.0241 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0308 -0.2544 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3215 -0.0590 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 2.0493 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 57 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 31 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 36 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 70686052 > 1 > 1 32 22 39 34 13 16 18 10 19 8 9 36 24 33 35 28 20 37 26 4 25 3 30 23 7 12 2 17 11 38 27 14 5 31 21 29 6 15 > 48 1 -0.34 10 0.1 11 0.09 12 -0.14 13 -0.15 14 0.03 15 0.14 16 0.47 17 -0.15 18 -0.05 19 -0.15 2 -0.34 20 0.37 21 0.06 22 0.62 23 0.12 25 -0.14 26 -0.15 27 -0.15 28 -0.15 3 -0.34 30 1.16 31 0.66 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 6 -0.65 7 -0.57 8 -0.57 9 -0.55 > 8 > 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 6 7 31 anion 6 10 11 12 13 17 19 rings 6 23 24 25 26 27 28 rings 6 29 32 33 34 35 36 rings 6 8 10 11 14 16 18 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0436956400000001 > 109.1867 > 55.903 > 10 15 18187363237803963051 10076449 9 18059857272556905985 10165383 225 18410855486879342462 10299344 5 17418371394613858275 106641 1 16660645180249329179 11061554 47 18131626803824431664 11315181 36 17894348883066625193 11497681 19 17988912410979140367 12202916 173 8718828695474349816 12664476 115 18413103965712968056 12758862 56 11023818470953723663 14118638 360 18412261697204136617 15064986 266 18342465799054074835 15183329 4 18202279191319540171 15706992 2 16805611404433513918 1577012 14 17560804291001801819 15773216 30 17988652835830331998 15840311 113 17603308181401809900 15890870 6 18410012156970588054 1754911 235 17775283888984232772 17686467 74 17531528801595354917 18608769 82 18411697721260420939 19611394 137 18041851730944663371 20105231 36 12463567414020010629 21792961 116 18130791140289258282 232437 2 11024109854023924272 24771293 8 18334297543586727469 2747138 104 18188221940265618843 3092352 35 17822007632382765058 335352 9 18343580776157508858 335507 130 18411981377363008741 3383291 50 18040160626422332483 34797466 226 17846218834664537367 4073 2 18260552229597698602 4516262 110 17968365793044101307 5028188 123 17561362903402029981 59521270 166 11599738259742272491 6126387 218 13623524662977711685 > 685.6 33.41 2.68 1.13 22.65 0.41 0.18 -16.38 7.38 1.25 0.56 0.2 -0.33 -0.08 > 1510.022 > 369.1 > 2 5 10 $$$$