4668747 -OEChem-04162419513D 53 55 0 0 0 0 0 0 0999 V2000 -3.7017 0.4169 1.9882 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 -1.8508 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -2.1238 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 0.5085 -0.9700 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9857 0.3328 0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -1.7681 -0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 0.5834 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 1.5105 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -0.8859 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 0.2283 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 2.9038 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -1.8314 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -0.7269 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.4565 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -0.9475 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -1.1950 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.0534 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.5369 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 0.7869 2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 0.0842 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -1.3524 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 0.9518 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -3.1673 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 0.5400 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 2.2766 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 1.8622 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 2.7295 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 0.7566 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 1.5865 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -0.0805 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 1.2573 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0311 1.4223 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -0.8386 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 -1.1827 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 -0.7923 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 0.9059 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 3.6413 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 3.0775 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 3.1157 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -2.7789 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -2.0768 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 -1.4335 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 1.2534 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -1.9548 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.1137 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.5548 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -3.7927 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -3.5627 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -3.2290 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -0.1266 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6828 2.9730 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 2.2132 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 3.7591 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 22 25 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 4 1 M END > 4668747 > 0.8 > 1 97 13 79 33 91 43 21 63 66 69 46 70 45 87 57 29 71 82 53 80 19 68 5 39 89 95 67 7 65 18 50 75 24 73 60 64 52 25 61 30 4 92 55 41 14 2 10 94 12 15 74 38 16 83 17 40 51 31 32 28 77 84 96 36 27 49 76 93 62 98 85 44 78 20 47 59 56 37 54 8 34 3 11 42 90 72 88 26 23 58 9 22 48 81 35 6 86 > 34 1 -0.2 10 0.3 13 0.54 14 0.09 15 0.12 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.54 22 0.1 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.45 3 -0.57 4 -0.96 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 7 0.5 8 0.5 9 0.5 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 14 15 16 17 18 19 rings 6 20 22 24 25 26 27 rings 7 1 6 15 17 20 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00473D4B00000001 > 98.29 > 40.612 > 10 15 12107507026714686638 10165383 225 18343305826333386489 105312 117 18409168788222765495 10674148 151 15913038765389621313 10763959 59 18040159526710133628 12422481 6 12252176355786976930 12895836 83 18333726901821216477 12895837 130 18040719198685740349 13690498 29 18057316408612376983 13782708 43 14548736184401674878 13914758 101 18186513307675102608 14211702 104 11384111968729433972 14844126 61 9295287257945196037 14856354 85 15502387732870194467 14931854 50 17916849237446203389 15183329 4 18412827954562080390 15188451 53 11311762986966822417 15274700 147 16386791215691233316 15352257 5 11671792572272621004 15510800 12 13182724979625301301 17780758 139 10231758898769726919 17857418 61 15338836439548954918 17913733 40 14346065408892413608 18927931 339 15769782368366131145 19377110 9 8934702410678150858 19958102 18 18201720609511304646 20511986 3 18342452669507927090 21033648 29 17240208759526285208 21756936 100 17240483598409355969 22393880 68 18271517680250676818 2303208 19 11240006633677605840 23198884 109 18408321103164386423 23379529 103 15838985720713152037 23559900 14 17775559862577362338 2748736 6 17603583080203893452 2838139 119 17748541550484628252 3663271 9 8646771088946307998 392239 28 13767930117343088591 397830 11 9007051362502039470 4015057 19 17131826611998372114 4098825 35 18341897372600827359 484985 159 11096164137475984581 504579 68 17988378026768769692 5104073 3 10665223752991861798 5364581 5 10737294544984918383 59755656 520 18130799932129751787 7237137 82 18271523190968004339 999808 66 9655586210240026392 > 532.82 18.29 2.8 1.95 30.69 0.06 0.15 8.48 -10.05 -1 -1.13 -1.72 0.41 1.01 > 1113.491 > 303.2 > 2 5 10 $$$$