70680336 -OEChem-05112413053D 78 80 0 1 0 0 0 0 0999 V2000 0.9564 -0.1044 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.0003 0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -2.3247 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 0.7021 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.3626 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -3.5927 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -4.0561 -2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 1.6532 -1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 2.6219 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 3.3003 -2.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.0871 2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -4.3547 0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 1.8325 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 1.3622 -3.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 2.6002 2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.6441 2.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.1173 2.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -0.2036 0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -1.7935 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6485 -1.4538 0.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2166 0.2942 0.3584 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0446 -3.2729 -0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1098 -4.1592 -0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0197 1.4798 1.3103 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3927 -0.1577 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4300 0.6640 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1639 0.6777 -0.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4148 -3.7043 -0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0852 1.7155 -0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4688 1.2526 -0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0418 2.5056 -1.6216 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0574 1.5583 -2.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3773 2.0263 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6209 -4.4978 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 1.7516 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.3084 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 1.7127 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -0.7819 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 1.1313 3.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -1.6160 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -1.5887 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -1.5260 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.5225 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -3.4576 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -5.2096 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 2.2733 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -0.7901 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 1.1704 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 -0.1914 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -3.8049 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 1.2506 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 0.4802 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 3.1899 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 0.9345 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.9436 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -4.1355 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -5.5643 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 0.3884 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -0.4378 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 2.7450 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 1.0524 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 2.8916 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 2.9739 -3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -4.5378 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -3.1821 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 2.5100 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 3.0512 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 2.7004 -3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 1.5928 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -4.8705 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 2.1472 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 1.8604 -4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 0.0425 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 1.5321 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 1.3965 4.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -2.3743 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 -2.1173 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -0.9750 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 22 1 0 0 0 0 6 64 1 0 0 0 0 7 23 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 58 1 0 0 0 0 18 26 1 0 0 0 0 18 38 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 33 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 34 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680336 > 1.2 > 1 9 3 7 13 11 6 14 2 5 10 4 8 12 15 16 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.3 25 0.56 26 0.3 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 22 23 28 rings 6 4 25 26 29 31 32 rings 6 5 21 24 27 30 33 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367F1000000001 > 103.2038 > 152.477 > 10165383 225 18341342174962927633 11578080 2 18266474122379192609 12107698 1 17314235642554894789 12156800 1 17192951925425602143 12422481 6 18115012027444305666 13636023 51 18188493463091045055 140371 6 17767687161454036899 14068700 675 17268882720718115186 14279260 333 17416988174668452860 14856354 85 16950564454186395136 15775530 1 17681251283823720741 20764821 26 18127946703080369827 21033648 29 18341890822528203569 23559900 14 17828473670801845029 469060 322 18191299597454702631 5252454 2 18342458183423216818 5265222 85 18262249932138940052 550186 7 17822010938547571336 57527585 103 17555710437918055779 59755656 520 17987532540148089946 > 719.31 9.73 5.5 3.37 3.44 7.66 -1.12 -5.62 -1.36 1.89 2.42 -1.74 -2.84 2.43 > 1479.257 > 403.4 > 2 5 10 $$$$