REMARK Name = BDB030651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.926 -1.113 -0.383 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.407 -2.329 0.159 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.635 -3.486 0.007 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.590 -3.442 -0.668 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.058 -2.234 -1.203 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.294 -1.067 -1.058 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.637 -2.312 0.854 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.458 -2.134 2.319 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -3.774 -2.399 3.130 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -3.707 -3.764 3.835 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -4.979 -2.207 2.300 0.00 0.00 -0.300 NA ATOM 12 C LIG 1 -6.240 -2.266 3.023 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -4.987 -3.065 1.098 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -3.589 -3.373 0.497 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 2.307 -2.201 -1.876 0.00 0.00 -0.219 N ATOM 16 N LIG 1 3.084 -3.300 -1.998 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 4.214 -2.954 -2.600 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 4.159 -1.615 -2.890 0.00 0.00 +0.167 A ATOM 19 C LIG 1 2.936 -1.132 -2.467 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 5.274 -0.893 -3.501 0.00 0.00 +0.266 C ATOM 21 N LIG 1 5.030 0.443 -3.785 0.00 0.00 -0.310 N ATOM 22 H LIG 1 4.158 0.841 -3.468 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.358 -1.425 -3.725 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 6.115 1.373 -4.008 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 6.273 2.382 -2.862 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 6.494 1.748 -1.478 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 5.272 1.169 -0.887 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 4.294 2.207 -0.483 0.00 0.00 +0.112 C ATOM 29 C LIG 1 3.354 1.717 0.631 0.00 0.00 +0.175 C ATOM 30 O LIG 1 4.051 1.414 1.848 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.393 0.956 1.628 0.00 0.00 +0.175 C ATOM 32 C LIG 1 5.588 0.283 0.259 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 5 15 BRANCH 1 34 ATOM 33 C LIG 1 -1.570 1.304 -0.600 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -1.770 0.003 -0.211 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -2.647 -0.257 0.242 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -0.562 1.758 -1.131 0.00 0.00 -0.270 OA BRANCH 33 41 ATOM 37 C LIG 1 -6.476 2.717 -0.218 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -5.000 2.943 -0.045 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.039 1.982 -0.422 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -4.584 0.507 -1.163 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -2.668 2.249 -0.244 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -2.258 3.486 0.288 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -3.193 4.432 0.706 0.00 0.00 +0.061 A ATOM 44 C LIG 1 -4.553 4.157 0.497 0.00 0.00 +0.148 A ATOM 45 F LIG 1 -5.453 5.094 0.848 0.00 0.00 -0.203 F BRANCH 43 46 ATOM 46 N LIG 1 -2.772 5.705 1.121 0.00 0.00 -0.356 N ATOM 47 H LIG 1 -3.493 6.224 1.622 0.00 0.00 +0.142 HD ATOM 48 H LIG 1 -1.865 5.734 1.577 0.00 0.00 +0.142 HD ENDBRANCH 43 46 ENDBRANCH 33 41 ENDBRANCH 1 34 TORSDOF 10