REMARK Name = BDB008016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.933 0.204 0.102 0.00 0.00 +0.143 A ATOM 2 N LIG 1 2.864 0.192 1.145 0.00 0.00 -0.239 N ATOM 3 C LIG 1 4.272 0.199 0.952 0.00 0.00 +0.421 C ATOM 4 O LIG 1 4.758 0.404 -0.148 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 2.159 0.221 2.356 0.00 0.00 +0.062 A ATOM 6 C LIG 1 0.793 0.212 2.054 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.139 0.259 3.120 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.295 0.310 4.446 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.650 0.324 4.726 0.00 0.00 +0.043 A ATOM 10 CL LIG 1 2.180 0.400 6.362 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.597 0.285 3.700 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.639 0.165 0.624 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 2.352 0.210 -1.276 0.00 0.00 +0.357 C ATOM 14 O LIG 1 2.676 -0.784 -1.908 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 2.302 1.485 -1.745 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 4.177 1.829 -3.242 0.00 0.00 +0.048 C ATOM 17 C LIG 1 2.676 1.646 -3.121 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 18 ATOM 18 O LIG 1 4.929 -0.046 2.107 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 6.378 -0.112 2.130 0.00 0.00 +0.107 C ATOM 20 C LIG 1 7.000 1.234 1.741 0.00 0.00 +0.055 C ATOM 21 C LIG 1 6.734 -0.413 3.594 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.897 -1.258 1.254 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 12 23 ATOM 23 C LIG 1 -0.717 0.179 -0.071 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 N LIG 1 -0.670 0.473 -1.516 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -0.419 -0.456 -2.519 0.00 0.00 +0.214 C ATOM 26 O LIG 1 -0.428 -0.135 -3.711 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -0.182 -1.903 -2.152 0.00 0.00 +0.109 C BRANCH 24 28 ATOM 28 C LIG 1 -0.917 1.863 -1.913 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -2.395 2.181 -1.939 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -2.998 2.889 -0.889 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.374 3.125 -0.893 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.159 2.662 -1.947 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.571 1.967 -3.001 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.196 1.728 -2.998 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -1.697 -0.979 0.289 0.00 0.00 +0.238 C ATOM 36 N LIG 1 -2.871 -0.965 -0.449 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -3.032 -0.179 -1.070 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -1.519 -1.775 1.208 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.995 -1.836 -0.150 0.00 0.00 +0.073 C ATOM 40 C LIG 1 -4.862 -2.037 -1.393 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -6.003 -3.023 -1.139 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -6.488 -3.037 0.311 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.293 -1.686 0.986 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -4.820 -1.272 1.020 0.00 0.00 +0.022 C ENDBRANCH 36 39 ENDBRANCH 23 35 ENDBRANCH 12 23 TORSDOF 11