650085 -OEChem-04252411333D 53 57 0 0 0 0 0 0 0999 V2000 2.6855 -4.1818 -1.3773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 0.8171 0.9247 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 0.7157 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 2.8666 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 1.9717 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 0.5183 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 2.7144 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.3042 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -1.2570 0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 0.0580 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.4301 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 1.7641 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 2.1889 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 2.2004 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 2.6168 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.8871 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 1.2206 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 1.0287 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -0.0500 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 0.7670 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 2.2193 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 0.1777 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -2.4031 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -2.5219 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -1.1046 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -3.3043 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.8236 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6131 -1.5826 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5311 -0.6386 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -3.3898 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -1.9091 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -2.6921 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 3.5114 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 0.6710 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 2.0122 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 2.7393 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.1301 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 3.2722 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 1.6663 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 2.3952 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 3.6999 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 2.0074 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 0.5159 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -2.2397 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -3.3398 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -1.7898 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -1.6868 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -1.2175 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 -2.5692 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6074 -0.7343 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -3.9952 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -1.3668 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -2.7573 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 19 2 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 650085 > 1.4 > 1 141 59 144 57 126 53 18 119 101 93 3 88 5 16 131 109 74 63 149 96 2 116 19 33 61 82 136 130 94 15 75 66 127 86 138 103 56 124 50 51 132 91 76 20 24 6 151 121 105 36 62 78 48 95 150 81 73 25 71 133 77 111 137 8 99 108 107 70 23 112 31 39 129 54 148 83 7 102 125 45 9 40 100 43 92 117 58 145 113 89 104 139 106 47 44 64 30 142 55 46 41 120 34 123 79 68 10 22 122 67 118 80 28 29 135 134 97 26 4 17 87 13 12 38 42 11 65 114 27 37 90 14 84 69 35 140 110 72 143 98 128 32 49 146 85 52 21 60 147 115 > 38 1 -0.18 10 -0.5 11 0.06 14 0.3 15 0.3 16 0.6 17 0.57 18 0.24 19 0.5 2 -0.08 20 0.45 21 0.78 22 -0.14 23 0.51 24 -0.14 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.11 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.57 46 0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.66 8 -0.43 9 -0.3 > 7.2 > 10 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 6 8 19 cation 5 2 22 25 28 29 rings 5 8 9 10 19 20 rings 6 24 26 27 30 31 32 rings 6 5 11 12 13 14 15 rings 6 6 7 16 19 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0009EB6500000001 > 80.4267 > 50.875 > 11421498 54 17703514298363347064 11513181 2 18130794434397871103 11578080 2 17487038223529786728 12156800 1 17902827323885346310 12422481 6 18334579070382302115 12788726 201 17703803517214019937 13402501 40 18259985981293178539 1361 2 18409732889032087569 14028597 1 17703244965997517745 14394314 77 18412831313501488361 14840074 17 18334858346541407381 15001296 14 18264486350698921465 15297060 5 17987525964606239027 15721738 202 18342179925840813081 15927050 60 17765432432440799365 17492 89 18197218035885063515 17909252 39 17984715423754400438 19301679 30 18187657895127646401 19315092 285 16155095111123568115 20028762 73 18343866623374322110 21133410 90 17415290700302947155 21197605 99 18336831991166984491 21344244 181 18058747874504797414 21623969 137 18408044013718550041 338550 245 18189336934126941901 3737641 26 18270963419290460111 392239 28 18336829680611443571 4340502 62 18340201990148495424 463206 1 18337674230417341371 513532 50 18059590065387634838 5265222 85 18048891971736756772 5309563 4 18334575702906850389 6287921 2 17771058294090077846 9896288 288 17772760359691656752 > 622.64 14.41 4.8 1.22 20.52 2.65 -0.31 -0.6 3.34 -4.7 -1.27 0.24 0.12 0.12 > 1341.17 > 343.8 > 2 5 10 $$$$