49873810 -OEChem-06181317043D 67 75 0 1 0 0 0 0 0999 V2000 -0.9272 -0.2860 -1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -2.4738 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 2.4307 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -0.9344 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -1.0636 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 2.5606 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 4.1852 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -3.0681 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 2.3238 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.2902 0.9448 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5124 0.2212 1.0584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6302 0.7412 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0967 -1.1429 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9266 0.8100 0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6477 -0.7461 1.5072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9265 2.1692 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1293 0.1182 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0513 1.0990 -0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4630 -1.2592 -0.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3712 2.2263 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 0.1943 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9827 -0.0231 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -2.1076 0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5296 -0.0939 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0674 3.0611 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.8156 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -2.8858 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.9878 3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 1.1895 -2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 -2.1108 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -1.0880 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -1.7926 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.6027 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.2493 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 -1.2001 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 1.2600 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 0.1327 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 1.0458 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 0.9744 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.6587 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.9755 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 2.9564 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 2.5102 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 0.6665 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -0.6359 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.9309 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -2.7195 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -2.8477 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.2309 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -3.9387 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.9039 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -0.0402 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -1.5412 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -1.5644 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -0.2962 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 1.9890 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 1.4366 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 0.2497 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 3.4533 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -2.4335 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.0911 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.6995 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -1.5852 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -1.6837 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -1.8324 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 2.2020 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 0.1734 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 55 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 59 1 0 0 0 0 7 25 2 0 0 0 0 8 30 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 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 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 49873810 > 0.8 > 1 > 32 1 -0.56 10 0.28 12 0.28 13 0.56 16 0.34 18 0.28 2 -0.56 21 0.28 23 0.06 24 0.2 25 0.66 26 0.14 27 0.28 3 -0.43 30 0.66 31 -0.28 32 -0.29 34 0.49 35 0.28 36 -0.14 37 -0.29 4 -0.68 5 -0.43 55 0.4 59 0.4 6 -0.68 60 0.15 66 0.15 67 0.15 7 -0.57 8 -0.57 9 -0.57 > 1.8 > 17 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 13 14 17 19 rings 5 3 12 16 18 25 rings 6 11 12 15 18 21 22 rings 6 17 19 24 26 31 32 rings 6 24 31 34 35 36 37 rings 6 5 15 21 22 23 30 rings 7 2 10 11 13 15 23 27 rings 8 1 10 11 12 13 14 16 20 rings > 37 > 12 > 1 > 0 > 0 > 0 > 1 > 4 > 02F9039200000001 > 228.4463 > 89.13 > 10675989 125 16901602315969399700 10863032 1 18123752216966304479 11115154 58 17749971981654421261 11578080 2 17824807069547053600 12035758 1 18199165383337952291 12107698 1 18341897364527740592 12236239 1 14908178638502067106 12403814 3 18409161091330037147 12422481 6 18267284491732737537 12788726 201 18411708715790967481 13140716 1 18268138760759326403 13224815 77 17821443565146950494 13402501 40 18409166605983486596 13583140 156 17632859728718103528 13782708 43 18186793708926417806 14790565 3 17687179107671467009 14856354 85 14923945600710999028 14955137 171 18269259185268682115 15361156 5 18338219497874464710 15849732 13 18409438177799620427 16945 1 18192449647978007017 17349148 13 17967817158738339010 17492 54 17985857971676285741 20775438 99 16895146529742698567 21033648 144 18114186272905827392 21033648 29 18336273409400979864 23557571 272 18413387614290848044 23559900 14 18190462856258064486 3380486 145 18266164042350201635 350125 39 18260827065076389988 469060 322 17535497857898306726 497634 4 17749101167152777899 5081480 168 16953627728088732828 508706 21 18335980973688341356 9709674 26 18261672687885549572 > 708.62 10.27 3.36 1.82 14.23 1.52 0.42 -0.45 -0.73 -2.5 -0.48 -1.17 -0.56 1.11 > 1638.409 > 357.3 > 2 5 10 $$$$