49795738 -OEChem-04262415393D 41 43 0 1 0 0 0 0 0999 V2000 -6.6285 0.8393 1.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -3.8396 0.5754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 2.8215 1.5071 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -0.9868 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -0.2084 -2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -3.4511 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.8280 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 0.9630 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 0.7194 -1.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -0.5299 -1.2486 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0554 -1.6368 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7623 0.6311 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 0.4107 0.8259 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2250 -2.4588 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 1.2892 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.9945 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 3.0861 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.8944 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.4790 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -0.1876 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.5448 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 0.5498 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -0.0701 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -2.1647 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.4273 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 -0.7887 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.2997 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 1.6092 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 0.5480 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 0.6037 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -1.8408 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -2.9513 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -0.9883 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -3.9649 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 4.0002 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -0.1566 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 1.4293 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -0.0130 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -2.1176 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 1.6084 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -1.9109 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 41 1 0 0 0 0 M END > 49795738 > 1 > 1 82 7 54 95 21 6 44 93 3 98 50 74 71 69 80 73 8 36 72 59 32 61 100 18 55 9 87 15 20 42 14 17 26 91 5 34 84 43 88 22 58 86 62 31 48 78 96 83 25 75 70 68 67 66 47 38 4 11 40 16 89 41 79 30 39 56 77 65 49 92 85 24 64 33 101 52 63 53 19 2 13 45 81 90 57 99 46 27 37 28 10 12 94 29 51 60 35 97 23 76 > 31 1 -0.18 10 0.28 11 0.28 13 0.46 14 0.28 15 0.2 16 0.14 17 -0.11 18 0.72 19 0.44 2 -0.18 20 -0.14 21 -0.15 22 -0.15 23 0.18 24 0.18 25 -0.15 3 -0.08 33 0.4 34 0.4 35 0.15 38 0.37 39 0.15 4 -0.56 40 0.15 41 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 7 > 11 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 8 15 16 17 rings 5 4 10 11 12 13 rings 6 20 21 22 23 24 25 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D29A00000001 > 44.5113 > 55.83 > 10692045 39 17988378000919538979 10764073 3 18270686347093461573 10928967 22 18411697711963968486 11089746 13 10880003453625677692 11370993 144 18341891944083931513 11399510 152 17913212250608019779 11405975 8 18271527606495117129 11552529 35 17699281372323637391 11796584 16 17969765411675017336 11991303 11 17461712901720117973 12107183 9 18272657818670639553 12422481 6 17346605127606212413 12596602 18 13254498856259110197 12633257 1 17418084438641427396 12760667 363 18342168917454595415 12892183 10 17912643802890905401 13103583 49 18201452388882582833 13402501 40 18409168826524406734 13533116 47 17984414407372168863 13914758 101 17988918965130784925 14251751 18 18187639181263690214 14251758 9 17346328098163427821 14251764 30 18334577940689851843 14341114 176 18341618161293603289 14347424 109 18202562873951944433 14420673 8 18410297978254170963 14480069 147 17605840209491705826 14790565 3 17405703061482539840 14863182 85 18049153664727195276 14866123 147 18196370308742649473 14957384 54 10159691392116098244 15475509 84 17561086882064050169 15537594 2 17603298272268634179 15728490 83 17905043647454438586 16991981 162 15648436859025751455 16994733 274 14116098309438509032 17909252 39 18339075974557130834 1813 80 17603579781442072573 1979834 28 17060624373746049878 20403669 9 18272652316083985284 20429552 37 17988652878383286949 20775530 9 18116700834233889022 21315759 148 18266179620460439017 21315763 191 18334580113769048477 21403212 168 18270683061812355081 21521721 280 17985541389854136752 22950370 63 18408325501258480741 23559900 14 18338792420689426817 25222932 49 18269269243871612486 2838139 119 10231763279325164995 3117164 225 18272375295685082609 316301 35 18410005542330588426 3421961 26 18342734156773720288 345986 75 17632295653298660864 3472631 163 11167929256397566980 3737641 26 18335416872267011738 4073 2 18266459999856511577 439807 62 18187649050776770058 44317340 157 11530747199017139797 5104073 3 18131075991278860931 513202 73 18115596929081513705 5312625 73 12035449462979121061 5486654 36 18271524178663134008 6371380 46 18339921511983680645 7097593 13 17912640508540226285 79837 15 17269208158780277521 8509985 295 15698001855331869665 8863177 126 18411138069002846266 88748 71 18192426381945284618 9841814 1 18060700606908190260 > 488.64 14.79 3.98 1.41 7.01 1.61 -0.37 8.81 2.74 -1.42 1.71 -0.42 -0.13 0.72 > 1009.721 > 283.7 > 2 5 10 $$$$