54664623 -OEChem-05052414183D 68 72 0 1 0 0 0 0 0999 V2000 -3.7547 -3.3862 -2.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.4836 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -0.3007 1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -2.0115 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 0.0209 2.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 0.2519 -0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.9892 -0.9855 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -2.0709 2.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -1.7372 -1.5692 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4720 -0.1955 -1.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7390 -2.0877 -0.7253 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9204 -0.8781 0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1795 -2.1662 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 0.1307 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -2.2689 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 1.5813 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 1.8955 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -1.0505 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 1.2935 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 1.7822 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 3.3390 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -1.0073 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 3.1314 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 4.1113 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 0.3180 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.3814 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 -2.7804 3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -2.5025 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 0.4573 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 0.1697 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 0.8768 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 0.3015 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 1.0089 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 0.7209 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8799 0.1771 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -2.1477 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 0.2053 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -3.0291 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -0.6697 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -2.4829 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -2.9835 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 -1.3878 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -2.4616 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 1.2453 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 2.1835 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.9810 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 1.5680 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 3.7685 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 3.3856 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 3.3865 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 3.1151 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 5.0461 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 4.3503 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 2.3603 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -3.4855 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -3.8522 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -2.4435 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.5828 4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.6907 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 -1.7461 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -3.4277 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -0.1533 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 1.1003 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 1.3344 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 0.8442 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 -0.0881 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 1.2184 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 -0.5126 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 55 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 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 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 54664623 > 1 > 1 25 20 8 14 15 24 19 4 16 3 5 10 21 18 17 12 23 7 13 22 9 2 11 6 > 36 1 -0.68 10 0.44 12 0.36 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 19 -0.15 2 -0.57 22 0.62 25 -0.01 26 -0.15 27 0.3 28 0.3 29 0.03 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.57 45 0.15 5 -0.36 54 0.15 55 0.4 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.47 8 -0.66 > 8.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 17 20 21 23 24 rings 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 29 30 31 32 33 34 rings 6 7 14 19 22 25 26 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421DAF00000001 > 119.4721 > 56.379 > 10305334 12 17967253070444569987 11036077 4 17821730533107076441 11443803 9 18341039724025560001 11479125 193 17339585699520573161 11552529 35 17606413304500634882 11578080 2 17988639645083028915 12107183 9 18124873457103065566 12422481 6 18042682811290255852 12633257 1 17531258252725457420 12655364 131 17897147057648050019 12788726 201 18340480154053437663 13103583 49 17748831821591011472 13560911 23 18334850676041533936 13911987 19 14979945965660176477 13941219 33 16298392344437644368 14020679 6 18187374211371973712 14068700 675 18196080264984053663 14856354 85 17749967638614368230 14950920 106 17895481435450658448 15324884 4 17838660745038983519 15336146 87 17845087562175905572 15513586 35 17970923377681917036 15799311 1 17022906731784397890 16067690 210 18269537395823186088 16114785 44 18342182155161597203 16993427 108 17753338861472226971 16994733 274 17559401245709625137 21033648 29 18202568367399355024 23522609 53 18187380843840878132 23569914 2 16555044712638887144 3383291 50 18273212015243009549 376196 1 17836096567943139557 4112364 45 17683244656220810849 469060 322 18129949008244193806 484985 159 17530968033538282419 5104073 3 18336823105317330050 57527293 21 17168154442379638414 6086070 43 17489582338896647594 7288768 16 18264217907027948809 9981440 41 18271534096069316987 > 675.99 15.8 3.86 2.61 31.06 1.08 1.46 8.02 7.31 -9.31 0.82 0.1 -1.98 -1.36 > 1469.423 > 371.9 > 2 5 10 $$$$