46244321 -OEChem-12282220373D 52 51 0 0 0 0 0 0 0999 V2000 -9.4855 -0.8418 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8807 -2.4468 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.9408 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 1.3788 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 2.1465 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 0.2111 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.7121 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 0.6524 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 2.8796 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 -0.5079 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 2.4882 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 -0.1064 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 1.6346 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1992 -1.2750 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 0.3982 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -0.4162 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 -2.3293 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -1.6526 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4402 -2.0805 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -2.7857 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 0.2567 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 0.3871 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 2.0636 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 1.9444 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 2.6845 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 2.8438 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.3440 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -0.4840 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 1.1793 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 0.9961 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 1.1674 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 1.3817 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 3.4550 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 3.5598 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -1.2375 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -1.0319 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 1.9840 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 3.4011 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 0.6181 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 0.3609 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 2.0689 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 0.0106 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 0.0010 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.0563 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -3.4072 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 -2.1987 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2127 -2.4348 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6056 -1.0059 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1226 -1.5819 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4877 -3.8679 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6115 -2.5969 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -2.4270 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 49 1 0 0 0 0 2 14 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 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 46244321 > 1.2 > 2 13 69 103 77 3 68 163 152 76 144 201 31 21 185 173 30 154 58 175 39 149 12 190 191 98 50 111 16 165 33 105 110 59 139 82 200 11 14 64 137 183 27 207 7 131 161 8 121 81 171 94 195 180 135 187 162 65 72 159 43 148 143 142 109 120 37 32 25 155 198 84 206 4 71 57 53 89 41 146 104 90 5 42 114 124 67 55 115 138 28 123 141 108 169 86 97 174 119 192 87 153 62 54 36 99 199 106 93 73 122 85 95 75 140 136 46 186 205 188 133 197 128 107 125 79 184 204 145 66 34 182 92 166 178 134 47 117 150 63 70 101 19 6 167 203 208 118 189 193 147 74 80 127 132 45 26 168 126 158 164 24 61 112 100 210 48 177 40 83 172 160 60 38 209 176 18 181 29 52 170 20 23 17 35 88 179 157 211 10 9 113 91 51 15 56 196 202 151 1 116 130 22 96 129 78 102 44 156 194 49 > 15 1 -0.65 11 0.14 12 0.06 13 -0.29 14 0.66 15 -0.15 16 -0.15 17 0.14 18 -0.29 2 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 49 0.5 > 14 > 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 14 anion > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 02C1A1E100000002 > 5.7436 > 20.354 > 10066227 49 18334290985931061603 10666366 153 18186795851718959445 10981352 41 18341891892317438302 11211813 74 8718831981303360783 125118 31 10591777488784751795 12592606 108 18411138013294845937 13530399 1 11242235331269012247 13533116 47 18409164450279948968 13668630 136 18333726914495258185 14123256 34 18339081489347216580 14216079 64 18260544528715262689 14565420 104 12319460986823708260 14598715 104 14261363414703720409 14919807 6 17168687641437329869 1768 124 18412821400162496138 19301679 30 18201723912130554668 20165401 70 18411414033515845919 20397935 70 18341891888280920712 20621476 38 18410011044131128609 21095086 4 17986397686047299718 21585481 151 18271811176967773938 255183 451 18260833691910930204 33532 11 18334290998625831985 3711267 37 11170181043838502135 406291 66 18409726231833038450 445580 126 10015580585054629228 59682541 52 14201394963560565040 > 399.85 30.66 3.44 1.1 47.83 0 0.03 31.64 -0.66 -5.83 -0.99 -2.9 0.58 1.24 > 740.512 > 250.4 > 2 5 10 $$$$