20618441 -OEChem-04192420453D 43 46 0 1 0 0 0 0 0999 V2000 -4.2078 -1.8032 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -2.7949 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -1.4836 1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 0.5989 -0.1078 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.0774 0.7725 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -0.4961 -0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6989 0.1243 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 1.2002 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 1.7409 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 0.6289 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -1.6122 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -0.5011 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 1.7887 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 -0.4709 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 1.8189 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 0.6891 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.7205 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -0.3730 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -0.3220 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -0.9324 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 0.4388 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 -1.4271 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 1.3447 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 -0.5092 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8166 0.8592 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -0.8569 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 -0.5936 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 0.5940 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 0.7534 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 1.9791 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 2.5552 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 2.1097 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -1.4241 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 2.6915 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -1.3674 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 2.7317 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -3.5397 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 1.7106 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -1.3638 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2092 -2.4941 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3255 2.4157 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0872 -0.8712 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6484 1.5582 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 20618441 > 0.8 > 1 9 8 11 2 10 7 5 3 4 6 > 34 1 -0.08 10 0.1 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.18 18 -0.11 19 0.33 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.43 9 0.37 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 19 20 21 rings 5 4 6 7 8 9 rings 6 10 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 013A9CC900000001 > 71.2775 > 45.799 > 100830 39 18338798914938850309 10299344 5 18260550026204712743 10411042 1 18196092137265715190 11315181 36 18060706113504280081 11524674 6 17203608207776381703 117089 54 17626962881004600446 11719270 70 17917993862556206871 11991303 11 13334747842210702945 12166972 35 18409169939411748169 12236239 1 18412263939272029849 12516196 113 18273215308913609585 13533116 47 18187643562378440794 13685833 64 18410013243022216557 13885169 127 18410856551794036789 14170010 4 18411419540006641804 14251764 18 18410855473582749997 14251764 46 17167581605031699549 14347424 109 18272083890627471288 14933364 13 18411138047886738429 15183329 4 18411703170987869897 15352257 5 18333731321036946667 15461852 350 16845288367932609893 15849732 13 18059858384842548997 19841028 212 18335700486903126170 20281389 69 18408040706604573965 21130935 74 18342176661318144483 21267235 1 18343590645955672213 21315763 28 18413108390388748973 21792934 111 18271795792864171712 23516275 137 18264226732674800235 23522609 53 18119278153497707029 23536379 177 18409730668760855009 23559900 14 18341325699932928897 23569943 247 17532643538724402187 255183 451 18126857002403454310 3004659 81 18408605868091385432 335352 9 18413108390024778469 34797466 226 16128381497496775744 3545911 37 18413671327351851245 397830 11 14691709078169245423 4073 2 18042689583678273506 4340502 62 17676200295848191714 465052 167 18343585131892676774 59755656 215 18411140221124333663 59755656 520 17894345614639074955 6441014 3 17045992919324589982 > 496.64 24.89 1.99 0.76 18.37 0.56 0.08 2.64 0.52 -1.74 0.22 -0.75 0.13 -0.03 > 1078.314 > 272.3 > 2 5 10 $$$$