17110395 -OEChem-05042418013D 45 48 0 0 0 0 0 0 0999 V2000 -3.5226 3.7836 -0.2606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.4166 -0.3302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -2.2122 1.1901 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 1.4710 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.8448 1.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 1.6867 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -1.2202 -1.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -0.1878 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.1893 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -1.1276 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -2.8873 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.2253 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -0.6842 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 2.0698 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 0.1963 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 1.5733 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -3.9278 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -2.6205 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 1.4900 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 2.1951 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -4.2994 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.6556 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 1.5348 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 0.5212 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 0.4567 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 2.6775 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 1.6639 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 2.7419 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 -0.6314 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.7565 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.5393 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 2.2581 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -4.4347 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.1234 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 2.2530 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 3.2031 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -5.1021 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -3.9574 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -0.4310 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 3.5479 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 1.7277 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 3.6341 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 -0.6779 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 -1.5813 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -0.5402 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 28 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 17110395 > 1 > 1 41 103 96 156 160 29 58 99 150 102 69 104 14 158 120 159 30 48 105 54 108 95 132 10 35 109 33 73 74 36 143 115 92 101 49 97 153 32 17 100 38 133 121 31 136 86 87 34 117 57 141 46 106 94 122 65 7 128 79 113 27 43 61 90 126 155 151 62 40 53 24 82 77 137 47 51 130 2 131 142 144 119 149 45 111 116 147 107 98 42 81 25 127 3 157 88 78 114 64 75 84 89 8 138 13 145 26 154 66 44 80 123 59 124 71 23 9 39 12 134 110 93 76 83 68 20 152 125 135 70 6 15 56 52 60 140 4 112 91 72 21 129 67 139 118 148 11 5 19 28 37 146 22 55 18 63 50 85 16 > 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.18 20 0.34 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.08 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 17 18 21 22 rings 6 23 24 25 26 27 28 rings 6 8 9 13 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0105157B00000001 > 94.811 > 40.676 > 10050765 1 18266457595603649573 10190108 129 18053943133483773135 107951 10 17822571723826997730 1100329 8 17548419202874060609 11578080 2 17606382273688579589 12156800 1 16228052234717246770 12592029 89 18412259523887355401 12788726 201 17612581633357080458 133893 2 18055086366801579337 13402501 40 18413108359833309140 1361 2 18407761447657005700 138480 1 17906169547265653026 13941206 138 18334015016606578330 14028597 1 17703525324140098801 14251757 5 18122634022394568020 14713325 29 18263088854630468011 14790565 3 18410013242985851976 15183329 4 18409732867726594844 15439362 3 17832418700778868581 15664445 248 17623013391580443551 15927050 60 18340766031324368327 16719943 64 18338233868813664890 17859628 97 18411133654145601234 20642791 239 17689725155830906913 20642791 35 17909557159765237061 21133410 230 17827956053849178362 23366157 5 18190177871891568099 23559900 14 17766273172558205383 244849 19 17680738954961712921 249057 3 18335703897170306532 27425 322 17096090328476002556 3004659 81 18409165515953798240 3298306 158 18342170055447004676 3383291 50 18412539938155454202 338550 245 18410572873483051916 340366 18 18114744961951368380 3411729 13 18340770334733158653 4058900 60 18334020466661289136 5085150 59 18342166766340884810 5265222 85 18267029538575166532 59755656 215 18411412921936383357 6138700 20 18341894061228371878 9981440 41 18334301989057129299 > 582.69 12.9 5.28 1.11 0.89 3.68 -0.14 -8.41 2.71 2.36 0.07 0.3 0.33 0.1 > 1250.305 > 323.9 > 2 5 10 $$$$