REMARK Name = BDB010552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.498 0.679 -0.206 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.206 0.824 -0.701 0.00 0.00 -0.319 N ATOM 3 C LIG 1 -0.320 1.989 -0.174 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.652 2.423 0.712 0.00 0.00 +0.183 A ATOM 5 N LIG 1 0.539 3.503 1.500 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.634 4.131 1.344 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.640 3.804 0.513 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.497 2.723 -0.286 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.744 1.617 0.696 0.00 0.00 -0.206 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.827 5.322 2.203 0.00 0.00 +0.220 A ATOM 11 N LIG 1 0.159 5.696 3.036 0.00 0.00 -0.269 N ATOM 12 H LIG 1 1.054 5.251 3.158 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.272 6.784 3.686 0.00 0.00 +0.440 A ATOM 14 O LIG 1 0.349 7.410 4.529 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.538 7.080 3.244 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.868 6.088 2.264 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.604 2.442 -1.191 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.473 2.625 -2.577 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.544 2.355 -3.430 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.351 2.557 -5.127 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.763 1.917 -2.920 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.918 1.757 -1.545 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.848 2.025 -0.688 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 4.277 -1.864 -0.000 0.00 0.00 -0.013 A ATOM 25 C LIG 1 3.340 -0.885 0.372 0.00 0.00 +0.038 A ATOM 26 C LIG 1 2.462 -0.365 -0.574 0.00 0.00 +0.107 A ATOM 27 N LIG 1 2.479 -0.738 -1.873 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 3.393 -1.666 -2.226 0.00 0.00 +0.112 A ATOM 29 C LIG 1 4.295 -2.246 -1.346 0.00 0.00 +0.026 A BRANCH 24 31 ATOM 30 C LIG 1 6.429 -1.466 1.208 0.00 0.00 +0.046 C ATOM 31 C LIG 1 5.245 -2.425 1.033 0.00 0.00 +0.085 C ATOM 32 C LIG 1 5.756 -3.837 0.717 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 4.551 -2.515 2.283 0.00 0.00 -0.385 OA ATOM 34 H LIG 1 5.194 -2.775 2.963 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 C LIG 1 -0.515 -0.134 -1.526 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -1.536 -0.976 -0.737 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.851 -1.971 0.219 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.647 -3.259 0.448 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.165 -3.065 0.396 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.672 -2.276 1.607 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.610 -2.418 -0.929 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.486 -1.707 -1.690 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7