REMARK Name = BDB029047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.829 -4.121 1.160 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.028 -3.294 0.284 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.553 -2.051 -0.093 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.656 -1.643 0.256 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.666 -1.304 -0.959 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.732 -0.024 -1.570 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.574 0.117 -2.318 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.819 -1.022 -2.163 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.475 -1.888 -1.331 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.989 -3.097 -0.962 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.796 -3.743 -0.172 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.740 1.015 -1.476 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.143 1.493 -0.222 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.116 2.501 -0.104 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.688 3.028 -1.271 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.281 2.547 -2.524 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.978 3.192 -3.969 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.313 1.551 -2.632 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.458 2.946 1.280 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.847 2.536 2.260 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.477 3.839 1.431 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.940 4.242 0.623 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.685 4.186 2.355 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.642 4.017 -1.207 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.896 4.231 -2.126 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.540 -1.281 -2.796 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.622 -0.932 -1.887 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.803 -1.827 -0.845 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.060 -2.515 -0.701 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.314 0.057 -2.118 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.829 -1.816 0.137 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.759 -2.719 1.200 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.475 -3.855 1.372 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.768 -2.695 2.144 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.823 -1.850 2.105 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -3.906 -0.968 1.084 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.928 -0.951 0.085 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.009 -0.125 1.032 0.00 0.00 -0.314 N ATOM 39 C LIG 1 -4.859 1.230 0.499 0.00 0.00 +0.116 C ATOM 40 C LIG 1 -6.172 1.914 0.854 0.00 0.00 +0.080 C ATOM 41 C LIG 1 -6.828 1.055 1.952 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -8.197 0.646 1.394 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -8.518 1.736 0.381 0.00 0.00 +0.076 C ATOM 44 C LIG 1 -7.175 1.935 -0.289 0.00 0.00 +0.253 C ATOM 45 F LIG 1 -7.122 3.094 -0.974 0.00 0.00 -0.205 F ATOM 46 F LIG 1 -6.968 0.933 -1.172 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -5.869 -0.103 2.213 0.00 0.00 +0.110 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7