REMARK Name = BDB023441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 -0.953 -1.014 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.421 0.361 -0.510 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.690 0.686 0.474 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.672 -0.294 0.412 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.813 -0.273 1.197 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.988 0.784 2.110 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.967 1.758 2.207 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.818 1.710 1.401 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.245 -1.324 -0.533 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.910 -2.309 -0.789 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.794 0.286 0.177 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.898 1.024 -0.290 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.144 0.937 0.340 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.308 0.106 1.444 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.844 -0.009 2.208 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.236 -0.637 1.927 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.990 -0.547 1.299 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 4.233 0.809 2.998 0.00 0.00 +0.085 C ATOM 19 C LIG 1 4.585 2.189 3.569 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.085 -0.198 4.143 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 5.367 0.408 2.219 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.322 0.884 1.372 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 0.016 -2.215 -3.179 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -0.797 -1.717 -1.978 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -1.587 -2.839 -1.318 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -0.955 -3.951 -0.739 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -1.701 -4.957 -0.118 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.088 -4.861 -0.070 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -4.006 -6.093 0.703 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.737 -3.772 -0.644 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.990 -2.769 -1.268 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -0.487 1.169 -1.694 0.00 0.00 -0.339 OA BRANCH 32 33 ATOM 33 C LIG 1 0.286 2.372 -1.791 0.00 0.00 +0.178 C ATOM 34 C LIG 1 0.301 2.784 -3.259 0.00 0.00 +0.171 C ATOM 35 C LIG 1 -1.064 3.429 -3.424 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -1.392 4.029 -2.161 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -0.434 3.571 -1.187 0.00 0.00 +0.194 C BRANCH 34 38 ATOM 38 O LIG 1 0.503 1.685 -4.134 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 0.015 0.936 -3.741 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8