54715939 -OEChem-04262422043D 41 42 0 0 0 0 0 0 0999 V2000 4.7802 3.1876 1.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 0.1498 -1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -3.5931 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 2.0477 0.0106 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9254 -0.8476 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 1.1306 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 0.0569 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 1.3232 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 3.1806 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -1.6982 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.7099 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.5279 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -1.8285 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -2.6304 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -2.6999 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -0.3503 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 0.6749 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.2819 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7684 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.8114 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 1.8366 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.7305 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 0.7059 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 2.4870 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -0.5689 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 0.5237 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 0.7718 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 2.0714 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 0.6656 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 3.8634 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 3.6983 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 2.7621 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -1.4499 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.4242 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -1.8644 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -3.4588 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 0.6358 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -1.0749 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -4.1450 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 2.5603 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 0.8505 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M CHG 1 4 1 M END > 54715939 > 0.8 > 2 8 14 17 27 16 6 29 13 28 18 32 26 23 12 24 30 21 31 19 15 5 10 22 7 11 25 20 3 1 4 9 > 29 1 -0.18 10 -0.12 11 0.62 12 0.28 13 -0.04 14 0.08 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 24 0.45 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.96 40 0.15 41 0.15 5 -0.47 6 0.5 7 0.3 8 0.5 9 0.5 > 5 > 6 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 16 17 18 19 20 21 rings 6 5 10 11 13 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E62300000002 > 51.4986 > 30.446 > 10042902 136 11386666082363397465 10498660 4 18131357444148290680 10928967 22 9727639422857736653 10968037 57 8142096376683273605 12107183 9 18263064588466172578 12173636 292 18265051508228947326 122479 349 18411981385915760046 12403259 327 15213319524932629525 12633257 1 18040985229297144656 12788726 201 17755593985252578859 13140716 1 18261108560905912786 13590594 115 17406006058423208898 13878862 14 17755850928014548373 13965767 371 18040709230277434652 14142880 1 18263351659062699879 14178342 30 18041288733203866483 14468879 13 18060140980763135711 14787075 74 18342174497207910897 14848178 5 11242261796218744265 14848178 96 18339928104315511245 14849402 71 18265337196673921218 15295992 7 18337399244556200050 15342816 4 11023826137258856364 15475509 84 16459109844586471225 17868525 174 17325206230553904777 17980427 26 18340472388457181022 19141452 34 8430330043064712431 19752476 56 18130508513644217976 20510252 161 18193286401427090219 20775438 99 9797964134909453445 21401589 2 18270684284923239761 21475661 188 18342175514303198976 21731228 192 18113611309380382826 23559900 14 18270686337712339806 25222932 49 14204547314968992737 27216 239 18053096521749732962 2838139 119 18131626772862529645 44062 13 9510645283897953433 4463277 69 7997674377792311625 474 4 18336548222751122973 495365 180 18060699468493820286 58807428 26 17967526870014230139 6328613 192 18334863848922378724 633830 44 18342735183038379957 7064713 232 18187926230802119740 7097593 13 17532630503988845914 7808743 9 18190753109789160732 84936 182 18268431231084423339 90316 7 17168971439268686852 960060 61 11095870580180984641 9981440 41 18338510953796249114 > 412.34 9.93 4 1.36 4.73 0.07 -0.14 -13.04 1.48 0.93 1.82 -0.76 0.03 0.45 > 851.164 > 237.8 > 2 5 10 $$$$