54651076 -OEChem-04192416453D 53 56 0 1 0 0 0 0 0999 V2000 3.7060 -1.2286 -0.4538 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 3.6887 -1.6754 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 -3.4852 -2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 -1.4991 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -1.9558 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -1.3240 0.0289 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0074 1.5903 1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -1.9261 1.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2289 -2.5749 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5640 -0.9534 1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9960 -1.3206 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -2.9113 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.4586 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 -1.6777 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -0.4192 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 0.4953 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -0.2322 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -1.1335 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.1249 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 0.3474 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.4292 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 0.9237 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5183 1.1434 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6421 2.0268 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5189 1.2459 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 0.7076 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 0.1619 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 2.7916 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 2.2862 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 3.2200 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -2.5997 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -3.4176 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -1.2774 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -2.0507 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -3.6497 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -2.3798 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -0.1047 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -3.7176 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -1.4277 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 0.8323 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 0.4495 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 1.7858 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 1.1114 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 0.2185 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2477 2.4096 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 2.8977 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9934 0.4104 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 1.8826 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5337 1.5077 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 -0.0762 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -0.4091 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 2.6201 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 4.2808 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 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 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651076 > 0.8 > 1 27 6 37 32 24 45 25 18 40 36 23 10 7 38 44 29 8 21 15 20 28 11 9 30 19 35 26 17 16 34 33 41 13 39 3 43 22 31 2 14 42 4 12 5 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C400000001 > 59.1021 > 45.692 > 10673678 19 18343585153003457587 10675989 125 18340769333874871944 11796584 16 14836111149181379167 12107698 1 18269835315817293132 12403259 118 18043808904037921586 12422481 6 16732977656895428749 13911852 28 9222962456168349137 14068700 675 17416415256133074862 14117953 113 18272934921629001340 15183329 4 16630527328441597545 18335252 114 18410290277277154094 19315092 285 12103305758768361660 20715895 44 18408603682222161384 21033648 144 18260822722363229383 21033648 29 17458349666678542506 21475661 188 18040714822477496900 21716022 299 16485860081980196774 23522609 53 17059511660106107521 23559900 14 18261117348572647874 2838139 119 18334569097800445823 3472631 163 18187080676585602571 34797466 226 18340206290048490727 3680242 22 17821721736998697672 376196 1 18262522605789248586 394071 54 18334863784144499653 4093350 32 18272090461948624229 44317340 157 18412831291751747251 46194498 28 18341892931672994527 5104073 3 17821729455276143931 > 586.39 15.74 3.66 1.72 24.51 0.54 0.28 12.72 2.96 -5.03 1.1 -0.01 -0.39 0.74 > 1247.984 > 327.5 > 2 5 10 $$$$