16194136 -OEChem-04262422553D 55 57 0 0 0 0 0 0 0999 V2000 2.1119 3.5925 1.6852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -2.0905 1.5386 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -3.3395 1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 2.0514 -0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -0.6165 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -2.2674 -0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 -0.5725 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -1.1613 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 0.3818 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -0.1312 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.5528 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 1.1237 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -0.4361 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 0.5019 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 1.7505 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 0.2191 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -0.8152 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 2.6854 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -2.0672 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.9931 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -0.0420 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 0.2460 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 1.1712 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 2.4065 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.8905 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 0.1083 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 1.6319 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -0.0331 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 -1.3810 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 -1.6604 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -1.9181 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -0.1565 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.7586 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 2.1356 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 2.2164 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 0.0445 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.9564 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.7179 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 3.6567 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -2.9577 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -2.0299 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -4.0517 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -2.6338 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.9047 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -0.7297 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 0.3086 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.2034 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.9370 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -2.0055 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 0.3118 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 0.9440 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -0.8076 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 2.2110 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 2.2007 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 1.6293 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 25 2 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 16194136 > 1 > 2 29 121 20 144 153 31 35 65 152 58 86 118 27 46 129 26 57 103 112 167 116 166 147 149 14 7 120 79 100 66 74 105 9 150 11 135 72 83 108 134 136 84 88 4 82 77 54 19 37 145 95 38 47 17 53 132 87 5 125 94 128 81 33 69 93 80 6 45 89 21 165 15 76 156 158 73 113 143 18 141 28 30 22 137 127 41 102 104 48 61 40 78 49 148 44 151 106 56 90 138 142 110 91 59 124 155 52 168 63 92 164 32 109 10 68 133 67 140 39 23 96 62 13 36 111 25 51 12 139 50 71 85 3 146 126 8 122 70 107 159 34 99 114 157 64 163 42 98 55 24 75 115 123 160 1 162 154 131 43 60 169 117 97 101 16 170 161 119 130 > 26 1 -0.18 10 -0.14 11 0.14 12 0.17 13 0.1 15 0.31 16 -0.15 17 0.27 18 -0.15 19 0.3 2 -0.33 20 0.29 21 0.27 22 0.27 23 -0.15 24 0.18 25 0.57 3 -0.57 38 0.15 39 0.15 4 -0.62 48 0.15 49 0.37 5 -0.81 6 -0.73 8 0.14 > 9.8 > 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 14 15 16 18 23 24 rings 6 4 10 12 13 14 15 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F71A5800000002 > 58.8282 > 35.576 > 10930396 42 18122310642034043696 11112241 14 16629104676132227464 11370993 70 18114187423297667062 11961588 58 17676202511497636175 12166972 35 18116144468523354858 12596602 18 13614240417031647992 12597179 24 17911785075366471072 12788726 201 17626959577187753433 13149001 5 18200316653110488906 13402501 40 18271519892559767312 13617811 41 18187356632920124997 14790565 3 17263851278569968025 14931854 50 18411423873501654006 14932702 115 18120677948079799116 16110190 28 9150872959535671302 17492 54 18413390929784457447 17974551 9 8933555598005501039 1813 80 15913329078438478597 20511986 3 17531241803755133132 20715895 44 17968937474739180764 20771845 165 18194107745277359177 20775438 99 17628888391408555335 2132832 1 17830441787778112082 22182313 1 18121498226698258323 23419403 2 18054528042955567227 23559900 14 18268420403256287417 2838139 119 16732979812699700327 3298306 158 18409437103124132491 4403749 210 16762794445573909352 57527358 35 16298681589189346786 6669772 16 18196915868336345392 9981440 41 17968101901784898531 > 540.55 10.82 3.77 2.18 4.11 0.33 0.42 -0.51 8.26 0.85 -1.82 0.83 -0.66 1.34 > 1110.188 > 315.1 > 2 5 10 $$$$