2740746 -OEChem-09182619523D 48 50 0 0 0 0 0 0 0999 V2000 1.1023 -2.1935 -1.7305 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 3.6624 -0.5952 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 2.7723 -2.5730 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 3.3021 -1.6195 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 0.7304 2.9531 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.7846 3.3366 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -1.3327 2.3719 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -1.8026 -3.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -3.3867 -1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.9288 1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -2.1902 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -1.7975 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -1.1811 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -2.9874 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -0.9334 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -2.6815 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -0.7734 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -0.9045 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 0.4444 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -1.1429 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.3657 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.1123 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 1.3964 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.3571 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 1.6131 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.1573 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.7540 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -0.3675 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 1.4971 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 2.7532 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 2.6951 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -2.1925 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -0.2483 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -1.8847 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 -3.8208 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -3.3410 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.6038 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.1408 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -1.9408 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -3.6096 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 -2.1224 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 0.5744 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 -0.5591 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 1.6731 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 1.9603 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 1.4515 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 3.6864 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 3.5827 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 28 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 30 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 2740746 > 1 > 1 18 68 62 25 55 70 22 37 24 46 6 69 9 64 72 28 20 57 5 60 74 65 2 43 56 50 36 58 67 23 17 10 49 41 16 71 35 29 51 39 12 33 15 3 21 44 73 75 53 38 61 13 19 63 14 32 40 52 30 59 11 48 42 54 8 34 47 27 66 45 31 26 4 7 > 37 1 1.45 10 -0.57 11 -0.85 12 0.06 15 0.36 16 0.36 17 0.42 18 -0.01 19 0.09 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.65 9 -0.65 > 7.2 > 6 1 10 acceptor 1 8 acceptor 1 9 acceptor 6 11 12 13 14 15 16 rings 6 18 20 21 22 23 26 rings 6 19 24 25 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0029D20A00000001 > 57.1487 > 30.464 > 10439779 11 16974491673905659529 10670039 82 17984439673873669380 10764073 3 17770205078069123290 10928967 22 8574423219481116609 11763715 3 16691008422286035854 12403259 327 17603310336357268027 12422481 6 18267008479959584968 12633257 1 18113612378737386919 12788726 201 18050005794733528835 13103583 49 17968363594331855290 13617811 41 18273208674371312377 13726171 33 18054532440870638745 13965767 371 18199169716522447634 14251764 38 18269288880709840205 14468879 13 18060418015282297843 14675019 173 18263367997867386334 14848178 96 18269571450792188341 14950920 106 17603586365526184563 14957384 54 18334869328482736703 16067690 210 16179867550754163160 17809404 112 16773793740247224353 17980427 23 18339061766509324880 20715895 44 18266457608208872649 20764821 26 17759543070559068749 21033648 29 17845916516665168042 21133410 230 17403452980146188362 21304303 282 16054024837187231686 21475661 188 18265626398739681623 21864079 5 18338528554682516815 22121540 332 17773594919683004108 22440779 20 16010137684788605350 23559900 14 18199764543981830423 238 59 14692567732310068418 469060 322 17557139816342046879 474 4 18339933623622468807 508180 173 17480890535906597027 513202 73 17610321763590100602 5252454 2 17487928733090063755 550186 83 17173234013595097573 57359948 33 12246829336695200123 5895379 119 18341343179748340096 6703917 75 16375258292408943004 9849439 229 18202281424850129465 > 575.58 11.3 4.12 2.74 10.97 0.87 -0.96 8.59 -4.41 -0.12 2.01 -4.42 0.25 -1.56 > 1231.211 > 322.4 > 2 5 10 $$$$