3555348 -OEChem-05201304593D 40 41 0 0 0 0 0 0 0999 V2000 4.7112 1.0859 0.8087 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 -0.2555 0.5048 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 0.9911 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 2.1987 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.2279 -0.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -1.1440 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.1687 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 0.0617 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.3945 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.6817 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 -1.7553 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 1.2412 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 -0.5695 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 0.1021 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 2.2335 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.8726 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 0.2013 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.7659 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -0.1774 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -0.8217 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 0.8880 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.4376 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 1.2664 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5398 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 -0.1777 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 -1.9761 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -1.5838 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 -2.6349 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 1.0945 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 1.4167 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 2.1378 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 -0.7579 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 -1.4396 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8766 0.2949 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 3.1245 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -3.6310 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -3.6915 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 -0.5322 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 0.2574 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -1.0218 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 3555348 > 0.6 > 2 51 14 56 22 24 63 6 8 54 45 27 26 19 46 62 5 20 17 12 25 28 7 11 50 13 49 16 18 15 1 21 43 10 23 9 44 29 61 59 58 3 41 38 35 52 32 36 39 34 48 4 37 30 55 60 31 53 47 33 40 57 64 42 > 21 1 -0.33 10 0.26 11 -0.08 12 -0.08 13 -0.08 14 0.11 15 0.04 16 0.23 17 0.41 18 0.72 19 0.23 2 0.32 3 0.05 35 0.15 36 0.4 37 0.4 4 -0.57 5 -0.57 6 -0.62 7 -0.9 8 -0.08 > 5 > 7 1 19 hydrophobe 1 6 acceptor 1 7 donor 3 3 4 15 cation 4 5 6 7 18 cation 5 3 4 14 15 16 rings 6 5 6 14 16 17 18 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0036401400000002 > 25.9082 > 35.654 > 10670039 82 13542475253957503059 10693767 8 11530743896014197480 114674 6 18260835851947274235 11595378 159 16200164153482068955 11796584 16 16588852495488507114 12107183 9 17767980735970045881 12236239 1 17489587870471653261 12596602 18 17275386512685691155 12633257 1 18260263092166482435 12670546 177 8142080936687203865 12892183 10 18131073697386815049 13140716 1 18196361744345563964 13533116 47 18412271653687531691 13540713 4 18052524488241265356 13583140 156 17846500383182738683 14251751 18 16877943862675994931 14252887 29 18408604729887927374 14386348 63 17894349982309097679 14790565 3 17977391852001353908 14863182 85 18410018715211933742 14911166 2 8862659157614969924 15183329 4 11602813584483851169 15475509 84 17486495888987116408 1813 80 17458355117303323397 18785283 64 18116997882572312532 20374829 77 17240762904617271545 20645477 56 11887956562688043885 20645477 70 18333728035829746023 21065198 48 17988647363713882841 21065199 12 18341336600385631593 21315764 119 14490458752388453435 21637258 2 15574977473920528008 22224240 67 18271795874294216936 23402539 116 13840257074808304773 23557571 272 17240754074054151397 23559900 14 18188211026347790581 26918003 58 18334294297245241129 2838139 119 12247676063179052706 29717793 49 13767922408066695891 3009799 131 8574716802101775900 33824 294 18409727348471826742 341906 21 15338841915848580563 3421961 26 18268714913432263646 465052 167 17967808358492683408 5104073 3 18269267959122106745 7495541 125 17386005104585491700 7808743 9 13973680659113054467 > 388.17 13.8 2.23 1.39 10.53 0.9 0.53 1.89 6.62 -1.5 -0.22 0.25 0.02 0.44 > 764.664 > 237.2 > 2 5 10 $$$$