6604373 -OEChem-04242404173D 67 71 0 1 0 0 0 0 0999 V2000 -2.2596 0.4057 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 0.7694 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -2.2232 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 2.4336 1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 1.5798 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -3.5251 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 -3.8221 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 2.2668 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -2.6729 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 3.1289 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 4.6581 1.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.3400 -0.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3761 -2.6725 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5989 -1.5685 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -3.1226 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -0.6865 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.9819 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 1.3556 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1907 2.5429 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 3.5665 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6336 2.8868 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5363 1.6769 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6796 0.3252 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -3.8282 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -2.2479 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.0526 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.2345 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8438 0.8974 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 -4.9948 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 1.1347 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -1.5404 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 0.8313 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 -0.4597 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 1.8473 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 -0.7349 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 1.5689 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 0.2805 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 3.4467 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 0.2560 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -1.2835 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 -1.9566 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -3.7784 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -3.6967 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.7258 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 2.9983 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 2.1843 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 3.9940 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 3.5971 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 2.0125 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -1.8288 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 0.0722 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 0.4420 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6690 1.5388 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 5.0559 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 4.2944 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -5.5186 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -4.6630 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -5.6944 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 1.6819 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 2.1473 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -3.5594 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 -1.7311 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 2.3519 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 0.0664 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 2.6914 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 3.5354 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 4.4101 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 21 1 0 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 24 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 20 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 6604373 > 1 > 1 5 8 9 7 6 3 4 2 > 44 1 -0.56 10 -0.36 11 -0.99 12 0.42 13 0.34 15 0.14 16 -0.14 17 -0.14 18 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.08 24 0.45 25 0.08 26 0.09 27 0.09 29 0.06 3 -0.68 30 0.4 31 0.4 32 0.09 33 0.09 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.68 5 -0.53 50 0.4 54 0.36 55 0.36 59 0.4 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.57 9 -0.57 > 6 > 19 1 1 acceptor 1 10 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 13 14 15 16 17 rings 6 16 17 23 25 26 27 rings 6 2 18 19 20 21 22 rings 6 26 27 30 31 32 33 rings 6 32 33 34 35 36 37 rings > 38 > 6 > 0 > 0 > 0 > 0 > 1 > 54 > 0064C65500000001 > 124.7543 > 96.557 > 10050765 1 18410855469336112870 10411042 1 17907575088747427455 10439779 11 18341040848858989024 1100329 8 18338231553357216186 11007060 377 18342177739697268603 11115154 58 17911492589006568751 11227688 84 17403446868085940871 12107183 9 18264198124619522042 12422481 6 17313105241664771124 12788726 201 18049171264832501542 12925494 130 18339634633479254040 13140716 1 18334290959839692602 14020679 6 17676778586733789282 14790565 3 18195245521063193357 15064981 194 18335711575911721389 15131766 46 15576999587014138431 15320467 1 18410855443075991016 15684973 49 18058706079387781862 16112460 7 18336541612638198920 18393751 57 18336557006555576265 18603816 31 13768216029849574961 19301679 30 18193850455287898395 21033648 144 18261381231088462247 21236236 1 18337386153374588590 23559900 14 17756694591980918886 283562 15 18191583266722046347 335352 9 18409165486057416782 350125 39 18264766743518323430 3633792 109 18190445101000205605 4073 2 18335982047688959394 4144715 1 18409738378454712746 4258327 124 18040725809051781293 5028188 123 18337962277364038892 5104073 3 18188197802216852616 5171179 24 17556847337594911241 6036956 94 17612318854135690956 6058803 2 18263069063617145258 6086070 43 17703501207355425330 6371009 1 18338789010306299061 6700243 42 17554643898559247759 7808743 9 18412542106849655169 9896288 288 18339644541874347314 99344 41 18266456512823835741 9981440 41 18265624195690770337 > 718.35 16.81 5.97 1.07 7.46 2 0.06 -13.47 -1.75 -7.7 -0.69 -0.38 -0.41 -3.17 > 1590.454 > 378.2 > 2 5 10 $$$$