9691 -OEChem-10181910413D 57 57 0 1 0 0 0 0 0999 V2000 -2.4521 2.5051 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 1.2640 -3.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 2.0465 3.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -0.7861 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 -2.9602 1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.6111 -0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8594 1.4592 -1.7364 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0041 2.6130 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1103 2.2007 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 1.5950 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 0.1358 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 2.0664 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 1.3803 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -1.1172 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 1.8427 1.7864 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6014 0.8169 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.4268 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -2.1110 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 -0.6552 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -3.3257 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -0.9967 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -3.4949 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.3353 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -2.0815 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -2.0997 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 0.6663 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.2987 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 3.6453 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 1.4504 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 3.0668 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 0.0911 -3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 0.1170 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 3.0099 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.4386 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 3.0943 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -1.2141 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.7990 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -0.0830 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 1.2201 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 1.3204 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 0.0550 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -2.0460 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.5618 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -0.3196 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -3.3253 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.2061 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 2.7317 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -1.3360 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -0.0998 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -4.4282 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -3.6079 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.5379 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.4160 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 -1.7598 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -3.0023 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 -2.3112 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -0.6265 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 3 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 3 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 9691 > 1.2 > 1 71 26 174 55 51 165 139 164 5 79 53 62 58 94 140 132 145 41 141 154 21 149 148 97 135 70 29 7 114 158 76 181 130 117 133 111 122 61 24 129 144 169 168 27 93 143 175 11 59 127 161 50 96 146 86 136 173 178 64 68 119 37 152 88 157 47 57 83 34 35 73 120 147 49 54 107 77 159 138 104 167 153 36 38 106 116 66 102 89 180 177 32 25 163 45 18 52 84 156 60 162 69 39 12 82 75 131 101 63 98 112 137 48 105 150 28 22 81 115 85 95 20 155 15 172 10 113 67 90 126 134 33 100 128 46 65 87 142 56 4 92 179 170 3 182 78 74 99 176 43 91 121 8 110 124 2 19 103 42 108 16 80 31 123 6 118 44 40 30 14 109 72 23 171 160 17 125 151 166 13 9 > 26 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 18 -0.29 2 -0.57 20 0.14 23 0.06 25 0.66 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.65 42 0.15 47 0.4 5 -0.57 57 0.5 6 0.14 7 0.06 8 0.28 9 0.06 > 12.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 17 19 21 hydrophobe 4 18 20 22 23 hydrophobe 5 6 7 8 9 10 rings > 25 > 4 > 0 > 0 > 2 > 0 > 1 > 3 > 000025DB00000001 > 21.2996 > 60.956 > 10764073 3 17915769542269984299 107951 10 18051703135126795973 11578080 2 17323238117699552045 13135754 10 18334022713087434331 15163728 17 17100570571639156453 23419403 2 17986416432803534303 35225 105 18042104549145401843 4058900 60 17686345269782556620 445580 2 18201449076930183946 445580 42 18339627955200442474 7097593 13 17327747704405343875 9709674 26 17416094335802366420 9981440 41 16694648784683497080 > 485.14 8.72 4.38 2.92 15.54 2.79 0.12 3.22 1.94 -3.66 -1.39 -0.16 -0.82 4.2 > 951.6 > 291 > 2 5 10 $$$$