REMARK Name = BDB056211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 2.225 1.648 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.252 1.449 0.817 0.00 0.00 +0.034 C ATOM 3 C LIG 1 1.122 2.138 0.858 0.00 0.00 +0.072 C ATOM 4 C LIG 1 0.968 3.584 0.293 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.246 4.304 0.704 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.911 4.321 -0.074 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.910 3.700 1.858 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.233 1.441 0.174 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 3.126 0.586 0.985 0.00 0.00 +0.033 C ATOM 10 C LIG 1 3.653 1.317 2.244 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.477 -0.737 1.438 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.382 0.295 0.112 0.00 0.00 +0.135 C ATOM 13 N LIG 1 4.098 -0.293 -1.190 0.00 0.00 -0.267 N ATOM 14 C LIG 1 2.983 0.156 -1.903 0.00 0.00 +0.234 C ATOM 15 O LIG 1 2.818 -0.036 -3.112 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 1.852 0.823 -1.112 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 5.056 -1.180 -1.806 0.00 0.00 +0.055 A ATOM 18 C LIG 1 6.458 -1.119 -1.642 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 7.297 0.167 -0.838 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.292 -2.085 -2.232 0.00 0.00 +0.022 A ATOM 21 C LIG 1 6.760 -3.119 -2.996 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.387 -3.190 -3.183 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.551 -2.235 -2.596 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -3.193 0.809 1.111 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.622 0.089 1.527 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.668 2.082 1.002 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -3.237 2.996 0.416 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.420 0.422 0.427 0.00 0.00 +0.105 C BRANCH 28 29 ATOM 29 C LIG 1 -4.180 -0.085 -0.979 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -2.979 -0.673 -1.397 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.855 -1.128 -2.702 0.00 0.00 +0.142 A ATOM 32 F LIG 1 -1.713 -1.695 -3.109 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -3.926 -0.996 -3.565 0.00 0.00 +0.149 A ATOM 34 N LIG 1 -5.106 -0.441 -3.206 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 -5.200 0.005 -1.930 0.00 0.00 +0.116 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.286 -0.530 1.284 0.00 0.00 +0.030 C BRANCH 36 38 ATOM 37 C LIG 1 -3.554 -2.294 2.010 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.903 -2.027 1.345 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -5.995 -2.793 2.103 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 7