71296112 -OEChem-04262422193D 52 54 0 0 0 0 0 0 0999 V2000 -3.6751 0.7360 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -2.0575 -1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 0.7824 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -3.2505 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.2427 0.9883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 3.1488 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 2.0503 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -0.4254 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 0.8097 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 0.7390 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.3939 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.9922 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 1.9320 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 0.9093 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.7089 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 1.9472 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -0.6412 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 3.1151 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 1.6143 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.2361 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.4422 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -3.2804 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -0.6321 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -1.8379 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -1.4331 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2337 0.4559 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 -0.2166 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 -2.5666 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.1327 -2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.3141 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 2.8468 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -2.5188 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -1.5841 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -0.7729 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 2.4892 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 2.5764 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 4.0499 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 1.0730 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 2.5350 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 0.3770 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -1.7645 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -4.0820 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -3.5340 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -2.4613 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -1.7500 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2130 -0.1996 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7262 -0.0733 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.3605 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.5379 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -3.0925 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -2.5461 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7794 0.4425 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 3 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 71296112 > 1 > 1 24 18 13 9 49 32 15 42 40 25 45 27 43 46 12 16 17 21 39 8 34 14 7 38 31 36 47 29 19 37 20 11 33 2 30 41 48 50 4 44 28 35 10 3 22 23 26 5 6 > 37 1 -0.36 10 0.08 11 -0.15 12 0.31 13 -0.15 14 0.41 15 0.42 16 0.28 17 0.1 18 0.47 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 0.56 23 0.07 24 -0.15 25 -0.15 26 0.28 27 -0.07 28 0.28 29 -0.18 3 -0.56 30 0.15 31 0.15 34 0.4 37 0.15 4 -0.56 40 0.15 41 0.15 44 0.15 45 0.15 5 -0.6 52 0.18 6 -0.62 7 -0.62 8 -0.14 > 10 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 7 14 cation 3 6 7 18 cation 6 17 20 21 23 24 25 rings 6 6 7 9 12 14 18 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043FE47000000001 > 102.0601 > 56.031 > 10050765 1 18339637970742793121 10622 236 17339539906547711743 11524674 6 17632852010920589287 12107183 9 18412827971921174649 12422481 6 17274823622366109375 12788726 201 18264492780845745120 13140716 1 18340758325793862521 13690498 29 18335701671506270366 13914758 101 14333129628779107043 14767858 380 18041002886562060142 14866123 147 18410005547106168755 15042514 8 18411692206479837749 15183329 4 18409725153869905255 15537594 2 18333449824664378338 16120349 21 18342461439625456379 17492 89 18193828473929444943 18335252 98 16950861244420546680 19319366 153 17604144827307990106 21033648 29 17202746181616771474 21049683 271 17894925034969592116 21267235 1 18335140830835614608 21781055 127 17416711093322401969 22311459 1 18339636729365206889 23522609 53 18116737152314151652 23559900 14 18271794757455689680 23576562 1 18186801418049842797 3004659 81 17968655992169703938 3178227 256 18262810575326145193 335352 9 18410286987580488989 4093350 32 17561361795322131680 4149490 64 16805610248939618874 44062 13 18412256242310996287 5104073 3 18201146763093919993 86090 222 16773535334183836182 > 558.39 19.09 3.44 1.46 4.58 0.53 0.24 8.07 2.24 -4.29 0.53 2.42 0.52 -2.43 > 1186.862 > 308.2 > 2 5 10 $$$$