REMARK Name = BDB023504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 0.105 0.005 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.173 1.078 1.032 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.123 0.870 1.470 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.709 1.384 2.402 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.724 -0.122 0.583 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.038 -0.570 0.558 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.410 -1.500 -0.425 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.416 -1.933 -1.341 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.104 -1.459 -1.277 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.205 -1.887 -2.172 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.746 -0.559 -0.298 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.211 0.869 -1.172 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.419 1.507 -2.149 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.001 2.230 -3.196 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.385 2.343 -3.275 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.100 3.235 -4.559 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.192 1.746 -2.312 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.608 1.022 -1.268 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 4.822 -2.072 -0.527 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.847 -3.515 -0.013 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.905 -1.255 0.191 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 5.190 -2.103 -1.912 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.116 -1.193 -2.249 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -1.490 -0.774 0.673 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.803 -2.008 0.027 0.00 0.00 +0.175 C BRANCH 25 27 ATOM 26 C LIG 1 -4.232 -1.912 0.784 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -2.928 -2.707 0.794 0.00 0.00 +0.097 C BRANCH 27 28 ATOM 28 C LIG 1 -3.119 -4.110 0.249 0.00 0.00 +0.216 C ATOM 29 O LIG 1 -2.811 -5.115 0.881 0.00 0.00 -0.276 OA ATOM 30 N LIG 1 -3.612 -4.221 -1.017 0.00 0.00 -0.329 N ATOM 31 H LIG 1 -3.800 -5.163 -1.339 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -4.098 -3.469 -1.485 0.00 0.00 +0.145 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -1.148 1.732 1.895 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -0.955 3.226 2.070 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -1.361 3.753 3.256 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -1.227 5.091 3.426 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -0.731 5.946 2.457 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -0.601 7.632 2.745 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -0.350 5.404 1.237 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -0.468 4.029 1.036 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9