68352966 -OEChem-03292404163D 38 41 0 1 0 0 0 0 0999 V2000 -2.6314 1.5179 -0.7361 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.8954 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 1.7377 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -2.2691 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 -0.6560 0.5468 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -2.6572 -0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1066 -1.9633 -0.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9580 -1.7269 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.0886 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -0.2338 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 1.4099 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 0.7650 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 2.4088 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 2.0863 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 0.4317 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 0.4609 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -0.6536 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 0.6074 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -1.6555 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 3.1110 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 -0.3984 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -1.5160 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -3.7177 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -2.5974 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 -0.7679 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -2.1638 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -2.5272 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -2.7834 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.2647 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 3.4557 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 2.9135 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 1.4772 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -2.5327 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 3.1896 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 3.7421 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 3.4588 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 -0.3046 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4412 -2.2883 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 68352966 > 0.8 > 3 17 14 9 16 12 5 7 13 15 18 2 11 1 8 10 4 6 > 35 1 -0.08 10 -0.15 11 0.08 12 0.05 13 -0.15 14 -0.15 15 0.33 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.23 20 0.28 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.36 28 0.36 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.88 5 -0.57 6 0.06 7 0.05 8 -0.2 9 0.08 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 15 16 17 rings 6 16 17 18 19 21 22 rings 6 9 10 11 12 13 14 rings > 22 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0412FBC600000003 > 70.8966 > 40.672 > 10369192 42 18045498870886056468 10411042 1 18267304232198955994 11405975 8 18341616962765476241 11719270 70 18339637954000501264 11963148 33 18191581072104813970 12107183 9 18055083068900088657 12596602 18 14404891475638386127 12730499 353 18268435801009065744 12916754 54 18411421687600812921 13009979 54 17702676445012733224 13073987 5 18342745139416455513 13533116 47 18202564003696478937 13544592 145 18259423018359967987 13685833 64 18411421687490218451 13911882 115 18190469439756717971 13955234 65 18272366525134816192 14341114 176 18409172125823752441 14866123 147 17836932196479478273 14910302 57 17967809449145299647 15081414 286 18335143132743419373 15196674 1 18408038524850624497 15352361 1 18339080376291674150 15961568 22 17458908257441223460 17492 89 18338517568584123387 17844677 252 18411423886692633617 17909252 39 18341057333006085536 1813 80 17916314852924362646 18222031 100 18059860506883447078 193927 3 18130232557700489199 19784866 240 18271813371764322211 200 152 18200872985231431017 20028762 73 17988637502232693151 20374829 77 18334857165024740523 20403669 9 18341052913089618935 20645477 70 18410571794723417930 20693207 138 18187645778022110549 21033650 10 16660924357571933365 21267235 1 18410578353217834139 21279426 13 18334569106659730933 221357 26 18335700516560889885 221490 88 18408889529206358874 2215653 11 18408879621355149751 22182313 1 18188756310367552781 22393880 68 18040708122344345919 23424784 1240 18117289253443830403 23557571 272 17676762136809137477 23559900 14 18335696152800452473 239999 70 18408884040586509234 29717793 49 18272082778252112037 3004659 81 18186519878120659170 312423 11 18130801031029468993 335352 9 18336826378272183893 3411729 13 18262231244414903432 3421961 26 18412825776813058306 3545911 37 18335982086058938761 4073 2 18115028636040498691 42630746 31 18342738550809814576 465052 167 18273218568973265622 5104073 3 18343305851391229169 5207 123 18340206297841723207 5281201 14 18334576849884274861 59755656 215 18336831995715035900 6025842 7 18341894134300812356 6823239 73 18408317770407006146 7495541 125 18335987484753578862 7970288 3 18267866069139520254 8863177 126 18115885134145442035 960060 61 17967823733906118366 9709674 26 18261677085895390699 > 434.9 13.74 3.09 0.88 9.24 0.43 0.18 -6.85 0.83 -5.34 0.15 -0.14 -0.22 1.43 > 941.85 > 240.6 > 2 5 10 $$$$