998883 -OEChem-04162417123D 48 51 0 0 0 0 0 0 0999 V2000 0.0768 0.5932 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -4.5966 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 1.0730 -1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 3.9008 1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -2.5650 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -1.4046 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -1.1662 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -3.2198 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 -2.5234 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.0535 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -0.4183 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -2.6145 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -0.5462 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -3.3655 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -0.9659 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.0283 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -0.2676 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.7014 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.7673 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 0.2483 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 3.2444 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 3.1792 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 1.5339 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -0.5724 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 3.8982 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 2.0109 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6811 -0.0956 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 1.1961 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -3.1926 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -4.2732 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -2.6055 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 -3.0035 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -1.0399 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 -0.5245 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.3547 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -3.2487 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -1.8299 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -0.2729 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -0.9516 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.5660 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 1.3334 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 3.6644 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 2.1747 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 -1.5803 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 4.9812 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 3.0164 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5487 -0.7301 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8357 1.5674 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 998883 > 0.8 > 1 6 11 3 7 4 5 2 12 8 13 9 10 > 35 1 -0.57 10 0.14 11 -0.14 12 0.36 13 0.62 14 0.57 15 0.3 16 0.01 17 0.14 18 0.54 19 -0.14 2 -0.57 20 -0.14 21 0.54 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.47 6 -0.66 7 0.12 8 0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 18 19 21 22 25 rings 6 20 23 24 26 27 28 rings 6 5 6 7 12 13 14 rings 6 5 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000F3DE300000001 > 88.0299 > 40.627 > 10165383 225 18188215407087800140 10190206 1 18197522725936521796 10411042 1 17905889180486164802 10483366 6 18339094713799356796 1100329 8 18410290346345173530 12730499 353 18337399330703056697 12769317 202 18412257342176207673 13140716 1 18334010631366334898 13402501 40 18334294262722342805 13583140 156 18338527442718802683 138480 1 18194965145154985802 13878862 14 18263622036229280205 13944108 23 18337678507435291164 13965767 371 17970891466222177940 14466204 15 18265606585369873049 14790565 3 17975138952528419220 14849402 71 18408606958981449596 14955137 171 18266456512391195714 151778 21 18336542806423141117 15238133 3 18337667620452220704 15320467 1 18338516456129870221 15322687 12 18340487862733549232 15927050 60 18267866275608550334 16992752 21 17688594858358861090 17844677 252 18339647720792743529 18681886 176 18270391681824155443 19301679 30 17615114496074190138 20157964 124 18410009902207670887 20465049 17 18340217361846341492 20739085 24 18186240610614649468 21033648 29 18267862972662986673 21033650 10 14835864866977158499 21315764 268 18333726893495247189 21344244 78 18197762332917026770 21860390 5 18200878374529112879 22122407 14 18270410378518031921 23559900 14 18338229354961442003 23845131 108 18262234542607272155 24771293 8 18128511874450229306 3178227 256 18336552629013477323 335352 9 18410295831086612294 3411729 13 18260828219842188136 350125 39 18334857182483996460 44555599 121 18128539268115938833 474 4 18412825789677101659 5104073 3 18260557693364902059 513532 50 17989209227024936446 5252454 2 18189329250762817444 57527452 28 15553897589985303646 6443956 14 18266179435460411566 7808743 9 17903639931777285628 9777508 108 17979070814424213955 > 542.79 12.99 5.28 0.86 25.83 0.23 0.03 -6.44 -1.12 -6.6 0.67 -0.24 -0.32 0.06 > 1188.013 > 289.9 > 2 5 10 $$$$