70680308 -OEChem-05112408043D 78 80 0 1 0 0 0 0 0999 V2000 -2.0283 -1.3629 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.6825 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 2.0996 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -0.5655 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -0.6422 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -0.5457 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.6438 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -4.3453 -1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -5.5721 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 3.3590 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 3.4694 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.6640 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 1.5769 0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 -2.3963 0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2325 1.3857 -2.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 3.8816 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 1.3241 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 1.9481 -1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -0.0118 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9657 -0.0220 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6791 -1.9251 -0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6199 -2.2978 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9738 -3.4273 -0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4299 -3.8201 0.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0232 -4.1688 0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1557 0.7772 1.8313 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5606 1.3878 0.3438 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5734 1.4149 -0.3664 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5647 -0.1173 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9835 1.9652 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1071 2.1179 1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0210 -1.8932 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 1.2570 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8687 -0.2627 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6571 0.9103 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.0047 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 1.3288 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 3.1391 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1996 1.2292 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 3.4709 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.4682 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -0.6976 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.4874 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -1.8978 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -3.8213 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 -4.2939 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -3.9082 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 0.2809 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 1.9605 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.7508 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -0.4674 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 1.8828 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 1.6653 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -1.9464 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -2.5540 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 1.5799 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -0.6059 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -0.0632 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 1.5200 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 1.2057 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 1.4503 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -0.7501 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8518 -0.7783 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 0.0872 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -4.6049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -3.8069 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -6.0177 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 3.4574 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 3.8003 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 1.3440 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.6541 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.8482 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5156 1.9330 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7289 1.4697 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4537 0.2108 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 3.7624 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 4.2987 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 2.6049 -2.6525 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 > 70680308 > 1.2 > 1 28 6 40 30 42 17 44 27 5 35 43 29 26 45 20 4 3 32 49 46 31 38 25 56 37 36 39 41 51 58 60 22 10 57 18 54 14 12 53 61 16 19 52 21 48 55 2 7 59 47 15 33 50 11 9 34 8 13 23 24 > 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 > 04367EF400000001 > 102.9966 > 152.478 > 10439779 11 18267300014404116280 11135609 187 18340202991345166177 11513181 2 17486500295707711135 12107183 9 18336822006022292162 12788726 201 17690864661962099726 12925494 130 18410006680439399602 1361 2 18338520742427421865 13617811 41 18342448228438598641 14117953 113 18337953390026735270 14190465 44 18272076237038234200 14767858 380 18059565872501208285 15274700 34 17898874580427782899 15297060 5 18060146452435738546 15406563 228 18263645228430608429 15781502 589 17753314397132090921 15890870 6 18410011031219859789 16112460 7 18411418406293479412 19319366 153 18270676473005956215 20511986 3 18337946900574237592 20642791 105 18340206422132589387 20715895 44 18411420604809877884 21133410 38 18055923100210902297 21298829 104 18340773637416154225 23569917 315 18271248226972908503 340366 18 18261677064109584005 4144715 1 18190186865965406538 4366758 6 18411974767503162125 4394409 98 18410009953183243869 5085150 59 18201715175903096566 6371009 1 18341328907577166656 99344 41 18339642231656292853 9961470 85 18198615738677294833 9981440 41 18339654351684861363 > 719.31 17.04 6.04 1.57 0.61 5.87 -0.08 -11.36 0.32 -0.11 1.27 -1.13 -1.22 -2.05 > 1478.895 > 405.1 > 2 5 10 $$$$