REMARK Name = BDB006323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.295 1.021 -3.946 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.841 1.050 -2.527 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.504 0.451 -1.411 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.738 0.710 -0.272 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.116 0.238 0.998 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.301 -0.499 1.110 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.093 -0.754 -0.011 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.362 1.446 -0.682 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.694 -0.296 -1.274 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.303 1.669 -2.045 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.345 2.434 -2.790 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.359 -1.532 0.085 0.00 0.00 +0.244 C ATOM 13 N LIG 1 5.043 -1.434 1.278 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.792 -0.695 1.918 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.756 -2.185 -0.874 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.355 -2.019 1.442 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 7.432 -0.980 1.261 0.00 0.00 -0.030 A ATOM 18 C LIG 1 8.029 -0.363 2.370 0.00 0.00 +0.006 A ATOM 19 C LIG 1 9.011 0.615 2.193 0.00 0.00 +0.015 A ATOM 20 C LIG 1 9.395 0.985 0.905 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 10.723 2.310 0.667 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 8.807 0.387 -0.207 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.826 -0.590 -0.028 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.402 1.955 0.213 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.698 1.184 0.121 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.731 -0.214 0.214 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.946 -0.905 0.153 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.160 -0.219 0.011 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -5.125 1.181 -0.070 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.912 1.874 -0.010 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.435 -0.949 -0.068 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -7.447 -0.852 0.908 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -8.678 -1.505 0.741 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -8.906 -2.292 -0.386 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.910 -2.422 -1.350 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.691 -1.755 -1.194 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -7.288 -0.061 2.144 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -8.079 0.758 2.570 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.187 -0.417 2.827 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -6.200 0.150 3.624 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8