70603902 -OEChem-03282409493D 45 47 0 1 0 0 0 0 0999 V2000 -1.9756 0.0886 2.1086 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 2.4940 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.8017 -1.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.2520 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -2.2530 -1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 1.5121 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -0.0451 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 1.1776 -0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -0.0214 0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5208 1.3019 -0.0471 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3987 -0.3980 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3741 -0.8801 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 1.1290 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -2.3730 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 -0.5271 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -1.4056 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 1.2960 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 3.7132 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 1.1303 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 -0.0179 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 0.1896 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.2888 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -0.8741 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 -2.3526 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -2.1451 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -0.8778 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.5153 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -2.9912 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -2.6718 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -2.6370 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 0.5447 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -1.0606 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -0.8037 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 0.9962 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 4.5270 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 3.8861 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 3.7261 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -1.9049 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 2.0713 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 1.0124 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 1.1747 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -1.4629 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -0.7128 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -3.3424 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -2.9734 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70603902 > 0.8 > 2 14 26 19 11 25 4 1 27 21 10 22 18 24 8 16 9 23 12 15 17 3 20 5 7 13 6 > 30 1 -0.45 10 0.54 11 0.36 12 0.23 13 0.58 16 0.66 17 0.57 18 0.28 19 0.2 2 -0.54 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 34 0.37 38 0.5 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 6.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 12 14 15 hydrophobe 3 4 5 16 anion 6 20 21 22 23 24 25 rings 7 1 7 9 10 11 12 13 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0435547E00000002 > 65.3697 > 50.805 > 10670039 82 11314305053761384990 10928967 22 18341343223188948334 11595378 159 15410615852924149050 11796584 16 17676762149883495042 12363563 72 18334585641866796428 12403259 118 15554454019640435097 12523318 42 16128655288571298423 12553582 1 18269291178068528692 12596602 18 16558750135485698874 12623949 98 16522479617596585883 12633257 1 17489320692961107330 12760667 363 18407761421575595307 12788726 201 18191291685834773841 12892183 10 14692585307226429804 13103583 49 17632305583104676130 13544653 18 18409169939110444468 13782708 43 17532386451104838731 13914758 101 17917994950131920025 14251764 30 17895768407964324915 14341114 328 15554438592677219554 14848178 5 18407760348303542650 14950920 106 17131829820940841634 15163728 17 14419513820989255727 15342168 16 8430324549284335575 15475509 8 17967807233417273101 15537594 2 18270415965742729270 17857418 61 18130784589973696678 17980427 23 16271937034296434393 1813 80 18268729323057935421 19377110 9 16701727350627730288 193927 3 18259992561109138222 21033650 10 14056997205196418956 21315764 119 15864340303746098546 23559900 14 17604144938924248556 2838139 119 8862948256084888362 3027735 51 18187928309545192163 312423 11 18187945953819574012 44062 13 17895756180155197804 463206 1 18337669831748942038 508706 21 18041565737045885922 5104073 3 17202771534903347259 5252454 2 10375866360405132726 5924683 9 18200873981030769496 59755656 520 17971745580720239413 7064713 232 17275394187475945942 9709674 26 18260548922667227564 > 479.03 12.52 2.97 1.77 13.38 1.36 0.19 -9.83 0.58 -0.24 -0.21 -2.29 -0.43 0.24 > 1003.785 > 273.6 > 2 5 10 $$$$