REMARK Name = BDB023470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.511 -0.248 0.426 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.925 0.137 -0.929 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.957 0.848 -1.603 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.041 1.401 -2.683 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.745 0.800 -0.788 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.516 1.284 -1.096 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.568 1.052 -0.190 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.272 0.360 1.012 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.016 -0.116 1.300 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.035 0.119 0.389 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.808 -1.735 0.668 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.960 -2.747 0.174 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.255 -4.099 0.376 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.412 -4.463 1.057 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.774 -6.126 1.302 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.283 -3.487 1.530 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.987 -2.135 1.329 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.805 0.683 2.658 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.224 0.627 1.305 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.982 1.588 -0.473 0.00 0.00 +0.091 C ATOM 21 C LIG 1 3.131 2.923 0.276 0.00 0.00 +0.047 C BRANCH 20 22 ATOM 22 C LIG 1 4.128 0.593 -0.095 0.00 0.00 +0.027 C ATOM 23 C LIG 1 5.543 1.188 -0.322 0.00 0.00 +0.022 C ATOM 24 C LIG 1 6.625 0.127 -0.570 0.00 0.00 +0.084 C ATOM 25 N LIG 1 6.319 -1.091 0.177 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.447 -2.019 0.180 0.00 0.00 +0.104 C ATOM 27 C LIG 1 5.103 -1.742 -0.328 0.00 0.00 +0.084 C ATOM 28 C LIG 1 4.047 -0.751 -0.845 0.00 0.00 +0.022 C ENDBRANCH 20 22 BRANCH 20 29 ATOM 29 O LIG 1 3.117 1.891 -1.869 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 2.835 1.107 -2.369 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 7 20 BRANCH 2 31 ATOM 31 C LIG 1 -4.289 0.014 -1.422 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -5.268 0.990 -0.807 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -6.258 0.476 -0.028 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -7.122 1.357 0.534 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -7.053 2.730 0.354 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -8.187 3.776 1.105 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -6.043 3.240 -0.451 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.138 2.360 -1.042 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7