9817754 -OEChem-12061804013D 51 50 0 0 0 0 0 0 0999 V2000 -7.5553 -0.5758 -0.5219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -0.1586 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 1.4143 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 1.8409 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.0410 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 2.2460 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.6464 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 2.7042 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 0.2409 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -3.1606 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -2.3850 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 3.0702 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -2.2600 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -3.2914 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 2.1978 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 0.7455 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -1.4790 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -0.1395 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 -0.1633 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -2.5341 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 0.5611 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 2.2333 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 1.0159 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 2.6833 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 0.2116 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 1.8907 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 1.3933 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 3.0535 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 1.4838 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -0.1858 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 1.9603 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 3.5987 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 1.0803 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -0.6068 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -3.8943 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -3.7301 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -1.7847 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.6815 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -2.8960 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -1.6224 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 4.1023 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -4.0233 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -3.8588 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 2.5567 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 0.5454 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 0.4902 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -2.0420 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 0.3229 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -1.9910 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.8146 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -3.2276 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 9817754 > 1.4 > 1 87 128 41 4 13 137 15 103 23 133 10 90 126 6 136 139 43 98 38 80 82 46 104 108 35 2 107 68 116 31 19 121 134 114 135 113 26 3 77 141 88 22 28 40 140 49 27 12 85 97 142 69 11 56 78 95 64 110 74 44 54 20 61 106 33 93 122 111 42 94 92 70 52 120 36 48 99 58 39 32 132 109 62 119 79 143 66 117 8 7 60 34 71 59 125 130 131 118 101 124 63 105 21 45 24 73 83 57 86 53 18 30 65 9 16 84 129 96 127 112 25 75 37 91 55 50 81 67 72 5 14 47 29 51 138 17 123 89 102 100 115 76 > 15 1 -0.21 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 0.72 2 -0.57 41 0.15 44 0.15 47 0.15 48 0.15 8 0.14 9 0.06 > 14 > 2 1 20 hydrophobe 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0095CE9A00000001 > 6.1891 > 10.149 > 10316853 100 18408608062841097462 13075007 39 17968956269822075195 13533116 47 18342739632593447545 1361 2 18410011052467622098 14251740 57 18201162035955471686 14617045 38 18336552698260279620 14784336 7 17916296316215102937 15119646 104 18342459232202079169 16760501 71 18410855481972796167 20645477 70 18261108569606682024 21197605 99 18265055906439268243 21623969 137 18335417971815633969 338550 245 18263646340857954964 373842 8 18265335182767393027 5309563 4 18265614278141628924 653340 110 17477754045928925632 > 407.59 15.62 4.39 0.99 31.21 1.55 0.22 1.12 3.04 -6.71 -0.97 0.29 0.03 -0.14 > 746.267 > 256.2 > 2 5 10 $$$$