68115948 -OEChem-03292407043D 50 51 0 1 0 0 0 0 0999 V2000 -4.0293 -0.4766 1.2512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -2.9242 -0.3206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.2742 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 1.2824 2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 1.8745 1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -1.5788 -1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -3.1939 -1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 2.3423 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 0.7381 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 3.5037 -1.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -0.4380 0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9690 -0.2047 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2775 0.8696 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2641 0.1917 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 0.6576 1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6749 -1.5470 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1306 -1.1965 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.9026 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -2.3050 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -0.3269 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.3724 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -1.3491 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -2.4613 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 1.9448 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 2.7343 -1.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7725 3.6673 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -1.0862 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 0.2310 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 1.6935 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -0.0823 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 0.4514 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.6719 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.1718 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 2.1763 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.7997 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 1.0497 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 0.4924 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -0.7887 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.7308 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.9953 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -3.4346 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.5911 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 1.6703 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -2.1339 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 2.0473 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 4.3630 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 4.2537 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 3.0961 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 2.8673 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 4.0492 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 19 2 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 37 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 68115948 > 0.8 > 1 3 7 5 8 6 11 9 10 2 4 > 28 1 -0.29 10 -0.99 11 0.14 12 0.3 13 0.28 14 0.14 15 0.28 16 0.28 17 -0.12 18 -0.06 19 0.71 2 -0.29 22 0.58 24 0.57 25 0.33 3 -0.43 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.45 49 0.36 5 -0.68 50 0.36 6 -0.53 7 -0.57 8 -0.57 9 -0.73 > 5.2 > 13 1 10 cation 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 14 20 21 hydrophobe 6 11 13 14 15 17 18 rings 6 3 11 12 16 17 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 6 > 040F5DEC00000001 > 73.0149 > 66 > 10165383 225 18123768464453643121 10369192 42 17126761321529891496 10498660 4 18334851745049956031 11640471 11 16588302739690586077 12403259 226 18271805756829848710 12403814 3 18268429208128608922 12730499 353 17614003985113718037 12788726 201 18040995193273300136 13140716 1 18194413409662043451 13149001 5 17764882294432779783 13294875 104 17394722882920868563 13681431 1 17758118481419367969 14713325 29 18335432231397025148 14955137 171 17112430354927251864 16945 1 18187657924142455978 17357779 13 18269820069110621311 17492 54 17755597279360282429 17876694 64 17240490221116967069 1813 80 18190182480539176355 18981168 100 18043809780037254549 20600515 1 17532377645925879103 20691752 17 18337672052209916211 20775438 99 17909229583179258471 21285901 2 18341613771583682983 21330990 113 18272378602471965467 21524375 3 18120363259878017941 21756936 100 16083378426499865166 22182313 1 18201727198117841062 22907989 373 18335977644651337605 23402539 116 18334856155776075639 23526113 38 17915171313465528748 23557571 272 18408044030391926141 23559900 14 18335145301838956406 238 59 17911778207702896965 25 1 17983294829003071104 2748010 2 18272370850013752554 350125 39 18342747329596308590 3524813 1 18272655661868783474 6287921 2 18270134528956760041 81228 2 18335148613178906113 9925002 15 17264966672711711831 > 493.63 6.75 4.15 1.84 1.92 3.02 0.44 -1.07 0.33 -3.81 -2.38 0.55 0.38 1.45 > 1011.87 > 285 > 2 5 10 $$$$