52666691 -OEChem-03282418363D 45 48 0 0 0 0 0 0 0999 V2000 1.9233 5.6027 0.4376 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 3.0621 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 0.0924 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.2800 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -1.0955 -0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 1.4037 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 0.1163 -0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -2.5168 -0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.3069 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 0.8280 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -1.2514 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 2.1406 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 1.8957 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 0.9499 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.4964 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.5030 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -2.3542 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -0.0470 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -1.5983 2.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -2.5252 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 3.5256 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 2.2502 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.2729 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 3.6352 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -0.6695 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -2.1309 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.0044 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 -4.3614 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -3.8434 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -4.7971 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 1.7731 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 0.2100 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -1.7959 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 0.4023 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -3.0818 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -1.7291 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -3.3789 2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 4.0957 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 1.8412 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -0.3918 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 4.2189 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -2.6675 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -5.0783 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -5.8499 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -4.1311 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 25 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 44 1 0 0 0 0 M END > 52666691 > 0.8 > 1 85 64 75 74 6 54 51 62 76 88 23 59 83 49 46 84 81 11 27 15 80 77 25 9 91 42 73 68 89 69 12 87 70 86 60 47 79 5 35 82 90 71 65 40 30 72 58 36 57 3 48 34 66 37 52 10 8 24 61 44 4 22 33 14 43 21 41 32 7 45 31 13 63 26 2 53 39 56 29 16 55 28 38 18 50 78 20 17 19 67 > 45 1 -0.19 10 -0.01 11 0.12 12 0.12 13 0.62 14 -0.14 15 -0.15 16 0.12 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.54 26 0.4 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.55 7 -0.55 8 -0.62 9 0.03 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 6 12 16 21 22 23 24 rings 6 5 9 10 11 14 18 rings 6 8 26 27 28 29 30 rings 6 9 11 15 17 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0323A14300000001 > 97.7959 > 55.851 > 10940486 97 17112428715262595006 11227688 84 18269570346938341814 11991303 11 17326064339672225228 12107183 9 18056211176583859513 12202916 173 18118089594607349482 12788726 201 17543633032884390698 1361 2 17907300210528889859 138480 1 18412263896317017246 13911987 19 17833557073608095701 14040221 310 17910414796896415806 14363568 33 18122374460314666946 14659021 117 17832981646995861898 14844126 61 17329713120210392994 15361156 5 17764604122734553222 19315092 285 17059184052120993035 1979834 28 17541130952642088723 19930381 70 18338799021763828491 20775530 9 18121788231538222442 21133410 171 17035238681955371087 21133410 32 16519391987214527722 22440779 20 16955117424267868897 23559900 14 18334848471932208353 23572383 38 18335128753277003282 3882209 13 17832110889494624330 4015057 19 18337665322312284663 4403749 210 17688854754849748840 463206 1 18120663435189944546 5309563 4 18340216227753838090 613672 6 18265608797679470170 9709674 26 18336546032017050049 > 572.58 9.76 7.14 1.64 3.57 2.33 -0.27 -6.45 2.69 -10.18 -0.46 3.24 -1.01 2.95 > 1269.93 > 303.1 > 2 5 10 $$$$