REMARK Name = BDB029066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.146 -0.723 -1.639 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.634 0.555 -1.621 0.00 0.00 +0.149 A ATOM 3 C LIG 1 1.870 0.532 -1.013 0.00 0.00 +0.091 A ATOM 4 C LIG 1 2.584 1.781 -0.863 0.00 0.00 +0.263 A ATOM 5 N LIG 1 1.900 2.870 -1.416 0.00 0.00 -0.302 N ATOM 6 C LIG 1 0.646 2.735 -1.997 0.00 0.00 +0.204 A ATOM 7 C LIG 1 2.526 4.170 -1.325 0.00 0.00 +0.153 C ATOM 8 O LIG 1 3.670 1.868 -0.297 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 2.150 -0.811 -0.648 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -0.027 1.627 -2.117 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.059 -1.565 -1.049 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 3.320 -1.385 -0.013 0.00 0.00 +0.023 A ATOM 13 C LIG 1 3.219 -2.098 1.182 0.00 0.00 +0.170 A ATOM 14 F LIG 1 2.031 -2.273 1.782 0.00 0.00 -0.202 F ATOM 15 C LIG 1 4.358 -2.629 1.773 0.00 0.00 +0.201 A ATOM 16 F LIG 1 4.265 -3.314 2.924 0.00 0.00 -0.199 F ATOM 17 C LIG 1 5.616 -2.469 1.189 0.00 0.00 +0.167 A ATOM 18 C LIG 1 5.742 -1.762 -0.013 0.00 0.00 +0.081 A ATOM 19 C LIG 1 4.583 -1.222 -0.603 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.032 -1.545 -0.732 0.00 0.00 +0.245 C ATOM 21 O LIG 1 7.072 -1.007 -1.832 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 8.177 -1.974 -0.130 0.00 0.00 -0.325 N ATOM 23 H LIG 1 9.054 -1.865 -0.619 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.153 -2.471 0.755 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 6.700 -3.025 1.825 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 6.368 -3.461 2.636 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.117 -1.125 -2.227 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -2.623 0.388 -1.061 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.981 1.090 -1.438 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.277 -0.938 -1.269 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -2.834 -1.915 -0.771 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -5.697 0.616 1.083 0.00 0.00 +0.123 A ATOM 33 N LIG 1 -5.784 1.952 1.262 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -4.847 2.741 0.691 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -3.795 2.269 -0.073 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -2.674 3.394 -0.742 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -3.691 0.891 -0.274 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -4.668 0.072 0.304 0.00 0.00 +0.068 A BRANCH 32 40 ATOM 39 C LIG 1 -7.750 0.512 2.323 0.00 0.00 +0.130 C ATOM 40 N LIG 1 -6.678 -0.221 1.650 0.00 0.00 -0.321 N ATOM 41 C LIG 1 -6.137 -1.343 2.417 0.00 0.00 +0.130 C ENDBRANCH 32 40 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7