53299663 -OEChem-05012417323D 41 45 0 1 0 0 0 0 0999 V2000 -1.0909 -1.5957 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 0.6049 -0.3799 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1449 1.2174 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 1.6921 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.6033 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.5320 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 2.8528 -0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.7003 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.5584 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 1.1501 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 0.5675 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -0.9037 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -0.9317 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 0.5147 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 1.2617 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.6836 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 -1.6154 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -0.9768 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 1.2707 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -1.5870 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -0.4090 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -0.9430 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1235 0.5756 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -0.8741 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3739 -0.3937 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -0.9277 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 -0.6531 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -1.0755 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -1.3912 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 2.3443 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 -2.6983 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 1.7169 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 2.3533 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 -2.6692 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -0.2030 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -1.1524 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0748 1.0852 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 -1.3689 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8124 -0.1791 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2754 -1.1279 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2769 -0.6407 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 32 1 0 0 0 0 5 13 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 53299663 > 0.6 > 1 2 3 > 37 1 -0.57 10 0.27 13 0.44 14 0.19 15 -0.14 16 -0.14 17 -0.14 18 0.77 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.62 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 5 -0.66 6 -0.17 7 -0.06 8 0.51 9 0.44 > 2.4 > 9 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 5 2 4 6 7 10 rings 6 11 12 19 20 23 24 rings 6 16 21 22 25 26 27 rings 6 3 5 9 13 14 18 rings 6 9 11 12 13 15 17 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 032D49CF00000001 > 139.6312 > 45.793 > 10 15 18335976563274211608 10050765 1 18122624955243787647 10299344 5 17988926686310864314 11315181 36 17095249124444100005 11524674 6 16272207517998050663 12166972 35 18408325493133224460 12236239 1 17704074005558371859 12516196 113 18412545435929266289 12760667 363 18409167714770857721 13073987 5 18336824191943620600 13533116 47 17917432004278780730 13685833 64 18335421266319274690 13862211 1 18411418436247116943 13914758 101 15285349592197642277 14251764 18 18131351929362497810 14341114 176 18334579049018124574 14849402 71 17702943772288400760 14856354 85 16056595495673184085 15131766 46 14618792787520539266 15196674 1 18339077099843186804 15419008 47 17312813892526553197 15461852 350 16343696635319333645 15716309 27 18343864415876870931 16087824 20 18265330617977007821 17492 89 18195244404361802922 18608769 82 18341609343530078472 21130935 74 18060420213831085278 21150785 3 14851609890539925486 21236236 1 18411699851258094897 21267235 1 18411141308252134862 21792934 111 18410288121335985761 22224240 67 17989203767557357598 23522609 53 18128282114373396145 23559900 14 18042403693670640313 2747138 104 18334869332571852731 335352 9 18411417357867603454 34797466 226 17775570858321601404 350125 39 18413670214427989328 4325135 7 18272931630628913871 4340502 62 17022900164389272362 5104073 3 18339637820597818888 57527295 17 17896575364544128775 5758199 1 18060140963641698042 59682541 35 18338237171063280330 5969126 39 18409161100637793005 59755656 215 18259983760389391578 6691757 9 16630532861061335151 9996256 80 18272368672423226390 > 519.89 20.13 2.02 0.87 0.05 1 0.19 -5.14 3.65 0.32 -0.22 -1.32 -0.12 0.14 > 1177.157 > 268.3 > 2 5 10 $$$$