102285347 -OEChem-12061804013D 64 68 0 1 0 0 0 0 0999 V2000 -0.6988 2.2264 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 2.6571 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -2.5859 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -3.4278 -0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.6813 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.5747 2.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -0.0005 -1.3996 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2046 -0.9193 -0.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7671 -0.8713 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3057 1.3984 -1.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3100 0.6091 -0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7283 0.5010 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 1.3445 -1.2816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5526 1.6460 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6822 -0.6201 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -2.3579 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 2.4914 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.3474 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 1.4665 -0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0870 -1.5105 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.6818 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 1.3267 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -0.8134 2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.6627 2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -0.6378 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 1.0555 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -2.4141 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 2.8024 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 0.6677 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 0.9824 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 0.3854 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -3.6236 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.5138 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 1.9148 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 0.5715 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 0.8162 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 1.3217 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.7752 -3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -1.5776 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 0.0410 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -3.0154 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -2.7974 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 3.1066 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 3.1898 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.9278 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 -1.2960 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.6747 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -2.7332 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -1.0986 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -1.1532 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 1.2164 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 2.5790 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.1459 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -1.4680 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.0668 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 3.1513 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 3.0269 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 3.3943 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 0.6003 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 1.1729 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 0.0553 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 -4.0691 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -4.3198 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -2.6882 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 20 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 27 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 27 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 102285347 > 0.8 > 1 13 18 9 21 5 10 7 24 2 15 20 17 4 22 8 3 6 14 11 23 16 19 12 > 33 1 -0.56 10 0.28 11 0.14 12 -0.28 13 0.28 14 0.42 16 0.06 18 -0.28 19 0.32 2 -0.68 20 0.45 22 -0.28 23 0.2 24 -0.29 25 0.14 26 -0.18 27 0.66 28 0.14 29 -0.15 3 -0.57 30 -0.01 31 -0.01 32 0.28 4 -0.43 5 -0.57 51 0.15 52 0.4 59 0.15 6 -0.28 60 0.15 61 0.15 7 0.14 9 0.06 > 5.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 10 12 14 rings 5 12 14 17 18 19 rings 5 6 26 29 30 31 rings 6 7 8 9 10 11 13 rings 6 9 11 20 22 23 24 rings > 32 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 0618C02300000001 > 101.0234 > 56.43 > 1100329 8 17115221465537375708 11578080 2 18271811159887761713 12403814 3 14332853763314534309 12422481 6 18189319192492826778 12633257 1 18055647345407274376 131258 38 16458279257814984242 13224815 77 17894921762203537676 13383661 66 11178444994507282160 13583140 156 18272359889109669504 13726171 33 17898322534916603228 13965767 371 17486521250616070009 14178342 30 18411147926089979689 14223421 5 18261968396252224639 16945 1 17841457000286360797 17349148 13 18128252483440655796 17357779 13 11314024686701120204 17974551 9 17548180690038098089 18981168 100 17131841932278584753 20028762 73 17912084155171950998 20775530 9 15866052436370510528 21033648 29 17346605174983007184 23559900 14 18264491689944534188 3380486 77 17902795494098993247 35225 105 17770475819336622386 392239 28 17843974869050457451 4112364 45 17411637804991002337 460360 51 18187368696776084638 469060 322 18340486785128910755 484985 159 17750494286934517466 508706 21 18187649080767831094 5265222 85 18264777722414289268 > 623.33 8.48 3.41 2.41 7.41 1.89 -0.32 -2.05 -4.39 -0.54 -0.01 -0.52 -0.18 0.76 > 1362.349 > 335.6 > 2 5 10 $$$$