10950959 -OEChem-04232423333D 61 65 0 1 0 0 0 0 0999 V2000 -2.0368 1.0675 1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.1808 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 -0.4762 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -0.8672 -2.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -0.7136 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 0.2094 3.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 3.8490 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 4.8526 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.2154 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 1.9885 0.5019 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2546 -0.2974 -0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4165 0.9771 -1.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7833 -0.2485 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1218 2.2709 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -0.5570 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.4187 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 1.8471 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 0.5859 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.7524 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.4623 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 2.9365 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -0.8611 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 2.7915 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.5579 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6515 -1.1112 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.9271 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -1.2179 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -0.0827 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -2.7173 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 4.9139 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -3.3873 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -3.4414 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -4.7814 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -4.8353 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -5.5052 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -1.2019 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 1.0055 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 2.7709 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 2.9538 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -2.0131 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -2.5601 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 3.9032 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -1.7593 3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.6201 3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 1.4340 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 -0.5691 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 -2.1545 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 -1.0874 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.8868 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 -0.8376 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -0.2015 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.9852 3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 0.7570 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -2.8344 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -2.9308 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 4.9601 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 5.8646 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 4.7093 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -5.3031 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -5.3990 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -6.5906 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 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 31 2 0 0 0 0 29 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 10950959 > 1 > 1 23 16 24 21 15 26 22 11 25 20 9 2 8 18 19 10 5 17 12 3 27 6 7 14 13 4 > 46 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.79 14 0.46 15 -0.17 16 0.78 17 0.1 18 0.03 19 -0.3 2 -0.56 20 0.08 21 -0.15 22 0.56 23 0.09 24 -0.15 25 0.28 26 0.63 27 0.42 28 0.28 29 -0.14 3 -0.43 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.1 37 0.1 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.36 54 0.15 55 0.15 59 0.15 6 -0.56 60 0.15 61 0.15 7 -0.43 8 -0.57 9 -0.36 > 10.6 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 17 18 rings 6 17 18 20 21 23 24 rings 6 29 31 32 33 34 35 rings 7 1 9 10 11 12 13 14 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00A7192F00000001 > 144.2052 > 46.309 > 10010297 198 18196682694483185505 10074138 170 10369474856527099276 11135926 11 18335717048211908638 11488393 25 18408323310698708827 11763715 3 17632290147008117305 11991303 11 17757562124821469588 12160290 23 17257929291767360240 12422481 6 17126778513713673235 12553582 1 18196670514077200734 12633046 712 18043273265771206595 12788726 201 17181369201871551282 13911987 19 18049724310723947564 14114206 34 17536039852875153686 14659021 117 17761201121314289274 15324884 4 17603881034832579171 15361156 5 17689731766218897798 17980427 26 18126033591935365761 19315092 285 16985991740386980127 19319366 153 18127676343779864428 20505436 4 17415031137922260921 20775438 99 18051097536771007927 21133410 171 16960653301905451563 22182313 1 17749395918121593281 46194498 28 18262497265618806957 469060 322 17984985891057076495 504843 32 17760650669920823556 613672 6 18118402852627595106 6691757 9 17910108342358483848 70251023 43 18339632361604603677 > 663.37 11.09 7.27 2.3 8.94 1.51 -0.99 -5.97 3.71 -18.15 2.46 5.45 -0.97 -0.77 > 1441.956 > 360.3 > 2 5 10 $$$$