69057670 -OEChem-03292404243D 41 43 0 0 0 0 0 0 0999 V2000 0.9277 -0.1396 -1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 2.3314 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 0.5183 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -2.7432 0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -0.0610 1.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -0.5764 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -1.5034 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -0.9783 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 0.7094 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 1.0825 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -1.1036 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 0.1747 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 0.1709 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -2.2552 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 0.7952 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -3.0918 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.5056 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 0.1482 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.8176 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 0.4603 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 1.1287 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 3.3523 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 0.2574 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 1.4302 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -1.8019 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.6045 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -4.1025 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 0.5479 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -0.1121 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 1.0784 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 0.4402 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 1.8172 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 1.6611 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 3.1036 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 3.4929 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 4.2867 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 0.2224 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -0.5000 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0076 0.5909 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 -0.8151 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 0.8102 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 69057670 > 0.8 > 1 8 11 9 12 10 14 4 7 6 13 5 3 2 > 32 1 -0.17 10 0.08 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.14 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.41 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 37 0.36 38 0.36 4 -0.62 5 -0.99 7 0.31 8 0.08 9 -0.15 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 13 15 17 18 19 20 rings 6 4 6 7 8 14 16 rings 6 6 7 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041DBC8600000001 > 95.9665 > 45.707 > 10319926 262 18410014347457000802 10670039 82 18189635872815498020 10692045 39 18269549439153875010 11725454 13 17918272056346435278 12107183 9 18262507097437244202 12236239 1 17240767319284560740 12403259 415 18342185414202641149 12422481 6 17896863375959845746 12596602 18 17168150099513866552 12633257 1 18336827593041130980 12788726 201 17391657831239966826 13140716 1 18119541074779018729 13402501 40 18131349734523836576 13965767 371 17535753992552601133 14420673 8 18188486875192072706 14466204 15 18411697652166358824 14951699 99 18197771306053864888 15042514 8 18189908697881288395 15295992 7 17988356100243045384 15880784 105 14851895793385383937 16994733 274 16702030742743620291 1813 80 16081085949230715550 20567600 254 18411409592946429645 20645477 70 16773811259914437652 21033648 29 18341339906967331980 21279426 13 18127416644714443094 212916 134 18410852170468283650 21315764 268 18410004464352546672 21403212 168 18188197737096484722 22224240 67 18411702102052722523 23402539 116 18338231669700992223 23559900 14 18268451104083232054 23622692 88 17821444677369329078 2838139 119 16989119855611065232 2916195 48 18060134345181451936 350125 39 18191033296191097919 469060 322 18265636345974376977 495365 180 17704072872415201318 5104073 3 18191314780031693065 5265222 85 18266188404438841838 5385378 56 18339932502092984451 58807428 26 18186522102755956922 59755656 520 18340760515842321631 7226269 152 18060132142427582632 7808743 9 18265622163786272932 84936 182 18053948346671210641 9981440 41 18334018255254551979 > 445.76 12.61 2.69 1.19 8.7 0.39 0.15 -6.39 -3.75 -2.86 -0.42 1.22 -0.06 0.63 > 973.062 > 243.1 > 2 5 10 $$$$