70680335 -OEChem-05102417523D 78 80 0 1 0 0 0 0 0999 V2000 -2.2994 -2.3307 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -1.9875 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.3194 2.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -0.3341 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 1.5437 -1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 0.0900 -1.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -5.1086 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -3.6373 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -6.0243 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 3.2709 2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 2.5141 1.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 3.6725 0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -1.8075 3.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 2.1151 -3.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 4.2134 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.8402 0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 2.1698 -1.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 0.7362 1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -1.0293 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7602 -0.0492 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9797 -2.8526 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3100 -2.4511 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9517 -4.2492 -0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4512 -3.8047 -1.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4706 -4.8086 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4929 -1.0122 1.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1272 1.3316 -0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7607 1.5536 0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1990 0.7076 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6470 2.3436 1.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1389 1.2185 1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2052 -1.3812 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 3.1245 0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3803 2.2220 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1270 -1.8890 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 3.0146 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 3.5415 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 0.4506 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 4.1636 -2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 -0.3999 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.7043 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -0.4543 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 -2.9115 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -2.5573 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -4.2347 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -4.1859 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -5.0561 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 -1.3647 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 1.8177 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 2.2751 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 0.2634 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.6862 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 0.8792 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -0.9825 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.8062 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 3.9658 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 1.4748 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -1.5361 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 -2.9354 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 1.7298 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 0.3114 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.7452 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 3.5318 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 0.1900 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -5.1330 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -3.1572 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -6.3523 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 3.8631 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 2.5238 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.9344 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -2.3701 4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 2.6388 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 3.8511 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 5.2534 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 3.8543 -3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 0.1669 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -0.6898 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -1.3049 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 20 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 24 1 0 0 0 0 8 66 1 0 0 0 0 9 25 1 0 0 0 0 9 67 1 0 0 0 0 10 30 1 0 0 0 0 10 68 1 0 0 0 0 11 31 1 0 0 0 0 11 69 1 0 0 0 0 12 33 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 27 1 0 0 0 0 17 37 1 0 0 0 0 17 60 1 0 0 0 0 18 28 1 0 0 0 0 18 38 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 35 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 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 > 70680335 > 1.2 > 1 38 37 6 40 39 32 43 34 17 26 18 31 35 22 36 30 5 9 23 33 25 29 7 42 11 16 27 24 4 21 12 20 13 41 14 2 3 10 19 28 8 15 > 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 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.3 28 0.3 29 0.56 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 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 6 -0.68 60 0.37 61 0.37 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 2 21 22 23 24 25 rings 6 3 19 20 26 27 31 rings 6 5 28 29 30 33 34 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367F0F00000001 > 100.3575 > 152.479 > 10675989 125 17399223162560274508 12156800 1 15681733176339343597 12422481 6 18262226717508336600 12633257 1 18126577940227178954 150020 26 18120400703545225419 15274700 34 18043822090342466083 15351339 4 16747902097013180977 15444296 8 16443343144117844589 15815584 197 18268999682817468454 15968369 26 17971478390213281581 17818456 19 17909547603816834014 19246450 95 18194095484020825618 20764821 26 18198067069637370721 21033648 29 18270976682001595440 21133410 52 16178182004193006968 238918 7 18338229354412737692 4403749 210 18337935866956670080 45266715 3 18051386523497644653 469060 322 17256239874538798969 508706 21 18340208587091213662 5171179 24 17113240158237124989 6371009 1 18270392914315712583 9981440 41 18337378354093468875 > 719.31 10.21 7.73 2.73 9.57 7.18 -0.96 -7.61 -7.19 -3.2 3.76 -1.27 -0.13 3.81 > 1477.554 > 405.8 > 2 5 10 $$$$