REMARK Name = BDB019671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.573 -1.178 1.083 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.903 0.149 0.774 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.182 0.482 0.298 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.122 -0.552 0.136 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.805 -1.887 0.433 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -1.518 -2.192 0.895 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.525 1.875 -0.031 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.738 2.626 -0.914 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -2.089 3.943 -1.200 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -1.256 4.755 -2.147 0.00 0.00 +0.065 C ATOM 11 N LIG 1 -3.172 4.542 -0.656 0.00 0.00 -0.260 NA ATOM 12 C LIG 1 -3.923 3.810 0.191 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -3.646 2.495 0.528 0.00 0.00 +0.028 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 1.424 -0.625 2.359 0.00 0.00 -0.307 N ATOM 15 H LIG 1 0.975 0.247 2.595 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 0.779 -1.554 1.573 0.00 0.00 +0.244 C ATOM 17 O LIG 1 1.252 -2.647 1.284 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 2.786 -0.818 2.802 0.00 0.00 +0.140 C BRANCH 18 23 ATOM 19 C LIG 1 5.470 1.363 0.189 0.00 0.00 +0.138 A ATOM 20 C LIG 1 5.017 1.934 1.390 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 5.493 3.529 1.866 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 4.158 1.231 2.242 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.737 -0.063 1.912 0.00 0.00 -0.029 A ATOM 24 C LIG 1 4.179 -0.628 0.709 0.00 0.00 +0.009 A ATOM 25 C LIG 1 5.039 0.075 -0.142 0.00 0.00 +0.047 A BRANCH 19 27 ATOM 26 C LIG 1 6.825 1.540 -1.769 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.306 2.127 -0.583 0.00 0.00 -0.494 OA ENDBRANCH 19 27 ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -3.816 -2.987 0.213 0.00 0.00 +0.151 C BRANCH 28 29 ATOM 29 N LIG 1 -3.515 -3.679 -1.020 0.00 0.00 -0.352 N ATOM 30 H LIG 1 -3.194 -3.055 -1.752 0.00 0.00 +0.163 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.268 -4.685 -1.510 0.00 0.00 +0.188 C ATOM 32 N LIG 1 -5.160 -5.383 -0.916 0.00 0.00 -0.269 NA ATOM 33 H LIG 1 -5.249 -5.087 0.055 0.00 0.00 +0.190 HD BRANCH 31 34 ATOM 34 N LIG 1 -3.975 -4.941 -2.799 0.00 0.00 -0.370 N ATOM 35 H LIG 1 -4.463 -5.786 -3.085 0.00 0.00 +0.159 HD ATOM 36 H LIG 1 -2.980 -5.051 -2.953 0.00 0.00 +0.159 HD ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 9