5309271 -OEChem-04272400453D 51 54 0 1 0 0 0 0 0999 V2000 -4.2832 -3.1762 1.8172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 1.5765 2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 0.5956 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -0.4175 -2.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.0953 1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 2.4443 0.0873 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1663 0.6428 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 2.6494 1.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0711 1.0453 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0274 4.0654 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 3.4039 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 4.6357 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 1.5703 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 0.2041 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.5434 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 0.0242 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.3859 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.0460 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -1.2071 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -0.7490 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.1591 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.3407 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -2.2021 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 -2.3633 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -2.8608 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 0.3578 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -0.9984 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -2.6707 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 2.5018 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 1.0688 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 4.6710 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 4.0756 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 3.0703 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 3.5965 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 5.3448 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 5.1555 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -0.2575 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -0.8543 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.9303 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -1.5876 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -2.6475 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -3.7608 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.7043 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 0.7792 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.8858 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -1.9986 -3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -0.3704 -4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -0.9868 -4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 -3.3826 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.9008 3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 -3.2372 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 5309271 > 0.8 > 22 23 26 63 41 34 29 7 55 59 42 58 60 15 50 5 44 47 25 21 54 62 12 11 35 57 14 61 38 16 45 37 36 3 43 8 30 39 51 28 18 49 10 53 46 13 56 6 52 24 33 2 40 20 4 31 9 19 1 32 27 17 48 > 32 1 -0.18 11 0.27 13 0.57 14 -0.14 15 0.12 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.18 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.81 7 -0.48 8 0.33 9 0.71 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 9 13 rings 5 6 8 10 11 12 rings 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0051035700000016 > 114.8672 > 46.088 > 10165383 225 16910075814176677024 11578080 2 18115006615247949693 12160290 23 17986398793251757249 12553582 1 18200043965600319463 12633046 712 18115300202765573191 12633257 1 16415191317088459418 12788726 201 18337121059350020553 13004483 165 18340474604327365785 13009979 54 18261111838271947458 13140716 1 18411698776983274657 133893 2 17550919908694972351 13583140 156 17548427350954795179 13681431 1 18053359270373874297 13911987 19 17317062543354207700 14863182 85 16528362116416593603 15475509 35 17610922444894871667 15842332 3 17969804994320301732 1813 80 18129673035188992391 20600515 1 18060697295308706553 21033648 29 17476061442547041168 21120745 212 18411147922095913712 21421861 104 17981899841047897201 21475661 188 13253425716058469187 22112679 90 18338249201335390712 229495 10 17386306345101951333 23419403 2 15665535476018749560 23598288 3 18265339400171264488 23728640 28 17904468619793485122 238 59 16081376305909747806 3380486 77 17985800817639714422 35225 105 17698416876573273563 469060 322 14474665418342242256 484985 159 17680975310837805026 5845 1 10985401521467059205 81228 2 18129932378299531325 9981440 41 15980838972773622402 > 544.66 6.81 4.92 2.88 1.88 5.76 -2.11 -9.83 2.09 -1.07 2.55 0.61 -1.12 -2.09 > 1175.187 > 303.5 > 2 5 10 $$$$