40430699 -OEChem-04242410293D 66 70 0 1 0 0 0 0 0999 V2000 -3.6806 -0.3895 1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -1.9391 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 3.2733 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 -1.8902 2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 2.4143 2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 1.0287 -1.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 0.5100 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1220 2.0444 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 1.5703 -2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.5620 -2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 2.0726 -3.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 3.1045 -3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -0.3838 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -0.1362 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.0288 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -1.6089 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -0.9086 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -2.4882 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -2.1457 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 1.0824 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.0156 1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -0.8773 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 0.8134 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -3.7147 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -3.0069 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -0.5736 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -1.4665 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 2.2724 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -1.3146 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 1.5489 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -4.5704 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -4.2180 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 4.5145 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -2.6340 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 5.4679 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 1.3869 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.6645 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 2.8921 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 2.3932 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 0.8143 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 1.7504 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 3.3503 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 2.5134 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.2263 -4.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 4.0209 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.3728 -4.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 0.5869 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -0.9586 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -4.0406 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -2.7450 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -0.4527 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -2.0135 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -2.9011 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 2.3017 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9777 0.8762 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 2.0581 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -5.5147 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 -4.8892 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 4.9388 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 4.3363 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 -3.0239 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -1.9945 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -3.4986 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 5.0469 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 5.6361 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 6.4297 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 53 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 49 1 0 0 0 0 25 32 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 40430699 > 1 > 1 12 9 17 3 11 8 15 16 10 14 6 13 5 7 2 4 > 37 1 -0.28 13 -0.14 14 -0.14 16 0.08 17 0.14 2 -0.53 20 -0.09 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.43 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 57 0.15 58 0.15 6 -0.81 7 0.56 8 0.27 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 15 17 20 23 rings 6 13 15 16 17 18 19 rings 6 14 21 22 26 27 29 rings 6 18 19 24 25 31 32 rings 6 6 8 9 10 11 12 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0268EC6B00000001 > 104.2978 > 50.87 > 11049842 53 17913523231145299246 11421498 54 17687764034829441463 11578080 2 17976225214145046805 11763715 3 18339367490929398128 12128747 34 17201931319405551630 12553582 1 17626966509919220007 13009979 54 18410296955883181914 131258 43 18124323963509003814 133893 2 17605839346213386606 14114206 34 15865171517488281398 14674994 50 18190718882877806877 14856354 85 18060412509476985634 15324884 4 16459424339283024217 16114785 44 17911209773160952736 17909252 39 16119696647963845245 17980427 26 16687649963438498172 1813 80 18114728439286072206 19319366 153 17466265166998939337 20505436 4 17686106955042713357 20905425 154 16980979303584557801 21033648 29 17912090438861325568 21421861 104 17694783326120726923 229495 10 17750807721353812293 23419403 2 17549774148706391447 23559900 14 16769323250818365439 3380486 77 17700131290533226215 469060 322 17968638468138965442 484985 159 18051668002842934786 513202 73 17607803899063448946 6823239 73 16841101551495751607 > 685.96 7.83 6.38 3.28 6.18 3.38 -1.67 -9.85 4.77 -2.8 -1.79 1.35 2.73 -5.72 > 1509.935 > 371.9 > 2 5 10 $$$$