REMARK Name = BDB023604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.380 -0.770 -1.887 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.921 0.541 -1.639 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.615 0.719 -1.215 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.091 1.966 -0.909 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.360 1.624 -0.479 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.604 0.182 -0.567 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.388 3.073 -1.060 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.267 -0.336 -1.024 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.159 -1.620 -1.274 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.664 -2.660 -1.094 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.472 -1.844 -1.694 0.00 0.00 +0.046 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.700 -0.158 -1.594 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.703 0.420 -2.881 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.690 0.095 -3.817 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.683 -0.821 -3.486 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.898 -1.220 -4.636 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.696 -1.419 -2.230 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.710 -1.093 -1.294 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.837 -1.013 -2.303 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 C LIG 1 4.579 -1.079 -0.992 0.00 0.00 +0.030 A ATOM 21 C LIG 1 5.485 -0.170 -0.467 0.00 0.00 +0.115 A ATOM 22 N LIG 1 5.869 -0.653 0.749 0.00 0.00 -0.274 N ATOM 23 C LIG 1 6.794 -0.044 1.674 0.00 0.00 +0.172 C ATOM 24 N LIG 1 5.292 -1.824 1.063 0.00 0.00 -0.180 NA ATOM 25 C LIG 1 4.505 -2.077 0.016 0.00 0.00 +0.141 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 4.909 -3.203 -3.147 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.023 -2.197 -3.229 0.00 0.00 +0.009 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.269 0.108 -3.081 0.00 0.00 -0.376 OA ATOM 29 H LIG 1 5.206 -0.059 -3.273 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.003 -0.275 0.727 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.034 -0.656 1.728 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -1.621 -0.826 3.148 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -0.342 -0.181 3.713 0.00 0.00 +0.119 C ATOM 34 C LIG 1 -0.100 0.423 2.317 0.00 0.00 +0.063 C BRANCH 33 35 ATOM 35 O LIG 1 -0.539 0.752 4.790 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 0.308 1.224 4.870 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -2.395 2.625 -0.242 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.158 2.475 1.055 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -2.578 2.967 2.180 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -3.237 2.803 3.353 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -4.472 2.187 3.463 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -5.066 1.704 2.298 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -4.403 1.847 1.079 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 -5.109 2.052 4.734 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -5.642 1.946 5.759 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11