REMARK Name = BDB011921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.630 -0.276 -0.224 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.340 -1.220 0.090 0.00 0.00 -0.284 N ATOM 3 C LIG 1 1.512 -0.712 0.840 0.00 0.00 +0.193 C ATOM 4 C LIG 1 2.326 -1.765 1.576 0.00 0.00 -0.015 A ATOM 5 C LIG 1 2.249 -3.120 1.217 0.00 0.00 -0.040 A ATOM 6 C LIG 1 3.050 -4.067 1.866 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.913 -3.672 2.888 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.989 -2.331 3.257 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.328 -3.516 0.101 0.00 0.00 +0.054 C ATOM 10 C LIG 1 3.204 -1.381 2.603 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.066 -2.659 0.145 0.00 0.00 +0.113 C ATOM 12 O LIG 1 -0.460 0.918 0.070 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.410 0.051 -0.175 0.00 0.00 +0.242 C ATOM 14 N LIG 1 2.289 1.435 -0.065 0.00 0.00 -0.281 N ATOM 15 H LIG 1 1.321 1.728 0.095 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 3.062 -0.516 -1.052 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 3.094 2.341 -0.808 0.00 0.00 +0.070 A ATOM 18 C LIG 1 2.476 3.446 -1.423 0.00 0.00 +0.064 A ATOM 19 CL LIG 1 0.775 3.728 -1.273 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.213 4.352 -2.192 0.00 0.00 +0.022 A ATOM 21 C LIG 1 4.587 4.186 -2.339 0.00 0.00 +0.003 A ATOM 22 C LIG 1 5.227 3.132 -1.691 0.00 0.00 +0.022 A ATOM 23 C LIG 1 4.494 2.222 -0.916 0.00 0.00 +0.064 A ATOM 24 CL LIG 1 5.421 1.091 0.015 0.00 0.00 -0.082 Cl ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 -1.892 -0.695 -1.022 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 -3.696 -0.154 0.568 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.973 0.183 -0.562 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.821 1.175 -0.706 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.586 -1.243 1.129 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.609 0.977 1.097 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.816 1.765 2.139 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -6.769 1.312 2.215 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.852 0.368 1.603 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.606 -0.375 2.262 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -1.712 -0.566 -2.556 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -0.850 -1.688 -3.139 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.153 0.788 -3.006 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7