56697499 -OEChem-04192413223D 60 63 0 0 0 0 0 0 0999 V2000 0.7457 -0.2908 -0.2025 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -2.8884 2.1865 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 2.9051 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 1.5461 2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 1.2663 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 0.1274 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.5836 -0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -1.7862 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 -1.6055 -1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.6035 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 1.2985 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 1.2716 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 1.3790 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 1.3537 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1954 2.0434 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 1.7574 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -0.5971 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 1.4136 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 2.3271 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -2.8378 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 2.0493 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.9265 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 1.9091 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -3.3719 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -3.3470 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 1.6636 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 1.6460 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 1.5233 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -4.4154 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -4.3903 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -4.9246 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9192 0.0599 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 0.2422 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -0.4414 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -0.4284 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 0.7558 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 2.3163 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.2869 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 0.7098 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 1.9381 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 0.3683 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 0.3419 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 1.8955 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 2.0236 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 3.0983 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 3.3869 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 2.0356 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 2.0043 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -2.9393 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 1.5471 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -4.8309 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -4.7870 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -5.7369 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 0.2620 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -0.7213 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 0.3092 3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 -0.1320 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -0.4497 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1488 -2.0547 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5015 -2.0560 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 34 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 56697499 > 1 > 2 33 31 38 21 36 37 34 26 19 20 29 32 10 22 12 6 35 9 23 1 24 8 25 16 13 7 17 18 28 15 3 5 4 30 11 14 27 > 39 1 -0.24 10 0.3 16 0.62 17 0.65 18 0.12 19 -0.18 2 -0.19 20 0.18 21 0.03 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.34 33 0.28 34 0.57 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 59 0.37 6 -0.57 60 0.37 7 -0.42 8 -0.63 9 -0.8 > 8.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 16 17 18 rings 6 10 11 12 13 14 15 rings 6 20 24 25 29 30 31 rings 6 21 22 23 26 27 28 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0361229B00000002 > 98.9671 > 45.685 > 10074138 170 18192129703137514970 10169797 241 18118138982141731522 102385 1 17760930637232911084 10258939 38 17677321719566422021 10815517 723 18053110797942060658 10928967 22 17401785025322665011 11135926 11 18410284823037934029 11136131 41 18261385599261009082 11421498 54 17845937312638307216 11719270 70 18335696122751538056 11991303 11 18260838146113204270 12202916 173 17822285808239016809 12596602 18 17489592238411552817 12788726 201 17830734615086134598 13347071 3 18124877017679018015 1361 2 18411140220770684649 13692114 37 18270955877480882150 13911987 19 18261967309800260956 14068700 686 18263079925130501556 14863182 85 18263939765130346756 15347590 135 18059846273019073905 17138139 8 17843094121339037519 18365409 1 18267585895574155238 20028762 73 18342739649704166885 20587220 17 17625579741903379153 21133410 62 18189875622580774919 21197605 99 18410571790703523767 21344244 181 18059585672321835118 21796203 349 17476671696785184698 22224240 67 18411979187241099424 22956985 138 17827625960469976090 23516275 137 16988025845578193174 23569917 315 18411138001186047286 23569943 247 17771644351706147342 25222932 49 18343013385666807855 255183 313 18262222414072847296 4073 2 18261959553405406201 58902169 19 11386374777034585049 5912855 24 18057328284502846881 6669772 16 18342463595941925014 6691757 9 18269255981676779360 86090 222 18338249192787634422 9658208 31 18342739655059683800 > 657.86 17.53 5.44 1.67 13.81 9.93 0.69 -10.75 -0.7 -3.01 -0.3 0.88 0.22 -0.57 > 1403.849 > 368.8 > 2 5 10 $$$$