REMARK Name = BDB011230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.583 0.868 -0.352 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.571 0.274 0.406 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.606 0.849 0.019 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.052 0.700 0.354 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.595 1.797 -0.513 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.612 2.396 -1.338 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.739 3.248 -2.201 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.372 1.794 -0.935 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.996 1.823 -1.187 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.988 2.014 -0.682 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.870 2.171 0.406 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.412 2.328 1.829 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.254 2.265 0.161 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.755 2.264 -1.139 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.875 2.178 -2.210 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.487 2.192 -3.818 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.504 2.062 -1.989 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.594 -0.686 -0.003 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.096 -1.590 0.964 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.199 -1.284 2.433 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.586 -2.845 0.546 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.555 -3.222 -0.794 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.151 -4.765 -1.264 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.043 -2.357 -1.748 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.568 -1.105 -1.355 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 4.863 -0.799 -1.125 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.503 -0.472 -1.126 0.00 0.00 +0.026 A ATOM 28 C LIG 1 3.011 0.541 -0.290 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.902 1.270 0.524 0.00 0.00 +0.129 A ATOM 30 C LIG 1 5.264 0.948 0.511 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.743 -0.079 -0.311 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 6.928 -3.716 -2.363 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.469 -2.566 -1.625 0.00 0.00 -0.314 N ATOM 34 H LIG 1 6.788 -2.465 -0.672 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.328 -1.895 -2.019 0.00 0.00 +0.244 C ATOM 36 O LIG 1 4.690 -2.183 -3.025 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 3.351 2.250 1.311 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 4.239 3.202 1.882 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.679 -0.783 1.410 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.956 -2.153 0.795 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.639 -0.467 2.557 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6