8832053 -OEChem-05122401123D 46 48 0 0 0 0 0 0 0999 V2000 8.8458 2.4563 -0.4312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 -1.8375 -0.0174 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 -0.4040 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -2.4412 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 -0.7379 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 0.7078 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 1.5316 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 0.1351 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -0.2349 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -1.2580 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.0729 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 0.5255 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -0.8071 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.1582 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.9733 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 0.3305 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -0.4604 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -0.6671 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 0.7617 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 1.5461 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 -1.1530 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6520 0.4105 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 1.2088 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -0.1238 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7992 1.4783 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7996 1.4097 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -3.4357 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -1.8386 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.1032 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 1.7846 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.3672 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -1.7001 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 1.4963 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 1.2063 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 2.5865 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 -2.1914 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3227 2.3766 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3065 0.6016 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1073 -0.3856 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0894 2.4400 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2867 2.2760 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2896 0.5097 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8254 1.3943 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -4.3115 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -3.7591 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -3.1118 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 22 2 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 8832053 > 1 > 3 35 30 32 1 46 33 25 29 31 49 8 28 42 21 2 16 19 18 11 43 24 27 45 23 40 44 47 17 38 34 22 37 7 12 41 6 14 39 20 26 5 13 9 10 36 48 15 4 > 35 1 -0.18 10 0.08 11 -0.15 12 0.23 13 0.04 14 -0.15 15 -0.15 16 -0.18 17 0.33 18 -0.11 19 0.34 2 -0.08 20 -0.15 21 -0.15 22 0.57 23 0.18 24 -0.15 25 0.3 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.37 5 -0.57 6 -0.57 7 -0.73 8 0.03 9 0.08 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 12 13 17 rings 6 12 13 20 21 23 24 rings 6 8 9 10 11 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0086C43500000003 > 73.7321 > 40.68 > 10595046 47 18341618140282691554 10835480 77 18408326592016565816 11315181 36 18201728370548584457 11456790 92 12757146879110981148 11578821 258 18334861648987403284 11638347 137 10087921878393231220 12236239 1 18408045130515678594 12838862 33 18341600508555659818 14117953 113 18411987940447285004 14150022 121 13479124667400244199 14251764 18 17632582638607460234 14251764 46 18411419501019133169 15183329 4 18272653428459455067 15247644 1 14117806791678919372 15461852 350 17632578283800817951 15849732 13 18260269646724205231 1754911 235 18341895186077540444 1818759 1 12895352209647367717 20505436 4 18113611292153567859 21150785 3 17561363976315853897 21792934 111 18413100659949062424 23559900 14 18130783520832678664 23569943 247 12317809478258286356 23576562 1 17987509484996150013 246663 6 12463568482939683629 249057 3 18412828005532079584 335352 9 18272930531876863129 3633792 109 18341335483493447385 4073 2 18261119629806859234 4093350 32 16298659499971986744 4325135 7 18412549817054371036 437795 83 18266451020114773637 4874694 18 18273213102313373182 54039377 194 17560513024222524951 563151 97 18199472053015028553 6009941 240 17748832929687319283 67123 10 18408605868798020435 > 533.8 30.04 2.39 0.98 8.12 1.23 -0.25 -18.5 -10.29 -0.41 -0.61 1.83 -0.28 0.38 > 1119.782 > 303.8 > 2 5 10 $$$$