REMARK Name = BDB019308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.848 -0.213 1.956 0.00 0.00 +0.041 A ATOM 2 C LIG 1 4.755 -0.990 1.544 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.717 -0.367 0.839 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.557 -0.907 0.344 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.917 0.087 -0.234 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.606 0.013 -0.949 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.547 -0.507 -0.078 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.786 0.019 -0.850 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.059 -0.052 -0.038 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.953 -0.932 -0.654 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.195 -1.218 -0.129 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.539 -0.584 1.065 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.656 0.308 1.699 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.079 -0.892 1.771 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.412 -1.424 -1.833 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -3.873 -2.051 -2.475 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.401 0.581 1.146 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.382 1.399 -1.244 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.147 -0.895 -2.073 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -1.470 -1.118 -3.066 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.083 1.377 -1.461 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.682 2.584 -0.719 0.00 0.00 +0.041 C ATOM 23 C LIG 1 2.202 2.511 -0.692 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.640 1.250 -0.135 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.797 0.994 0.552 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.884 1.787 0.934 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.913 1.154 1.643 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.550 -1.990 0.265 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.997 -2.395 1.534 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.397 -1.463 2.415 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.036 -3.742 1.897 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.601 -4.215 3.453 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.623 -4.718 0.994 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.172 -4.339 -0.269 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.136 -2.988 -0.631 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 7.138 -2.098 2.603 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 6.938 -0.891 2.707 0.00 0.00 +0.267 C ATOM 38 N LIG 1 7.676 -0.103 3.566 0.00 0.00 -0.193 N ATOM 39 H LIG 1 7.287 0.746 3.964 0.00 0.00 +0.183 HD BRANCH 38 40 ATOM 40 O LIG 1 8.550 -0.827 4.416 0.00 0.00 -0.295 OA ATOM 41 H LIG 1 8.426 -1.751 4.103 0.00 0.00 +0.241 HD ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 42 ATOM 42 C LIG 1 -2.091 2.032 -2.358 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.465 2.482 -1.965 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.703 1.827 -2.528 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.318 3.204 -2.982 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 18 42 TORSDOF 5