REMARK Name = BDB008178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.192 -0.307 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.935 -0.771 0.159 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.724 -0.823 -0.485 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.401 -1.704 -0.879 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.273 0.207 0.829 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.871 -2.008 -0.012 0.00 0.00 +0.105 C ATOM 7 C LIG 1 2.191 -3.243 0.590 0.00 0.00 +0.041 C ATOM 8 C LIG 1 3.173 -2.207 -1.502 0.00 0.00 +0.041 C BRANCH 6 11 ATOM 9 C LIG 1 6.298 -1.852 1.700 0.00 0.00 +0.109 C ATOM 10 C LIG 1 5.203 -2.452 0.858 0.00 0.00 +0.211 C ATOM 11 N LIG 1 4.092 -1.659 0.735 0.00 0.00 -0.302 N ATOM 12 H LIG 1 4.063 -0.762 1.216 0.00 0.00 +0.150 HD ATOM 13 O LIG 1 5.317 -3.561 0.348 0.00 0.00 -0.276 OA ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 C LIG 1 -1.658 -0.559 -0.232 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -2.714 0.203 0.198 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -2.551 1.166 0.487 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -1.757 -1.742 -0.557 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.102 -0.258 0.360 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -4.700 -0.827 -0.944 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -4.969 -2.303 -0.666 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -5.227 -2.368 0.828 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -4.229 -1.377 1.414 0.00 0.00 +0.035 C BRANCH 18 23 ATOM 23 C LIG 1 -4.872 1.015 0.821 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -4.310 2.102 0.971 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -6.206 0.906 1.077 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -6.758 0.096 0.833 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.698 1.755 1.329 0.00 0.00 +0.145 HD ENDBRANCH 18 23 ENDBRANCH 15 18 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.330 1.190 -1.475 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 0.913 2.079 -1.589 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 1.044 3.089 -0.447 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 2.210 3.924 -0.675 0.00 0.00 -0.356 N ATOM 32 H LIG 1 3.046 3.371 -0.844 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 C LIG 1 2.506 5.014 0.066 0.00 0.00 +0.188 C ATOM 34 N LIG 1 1.762 5.662 0.880 0.00 0.00 -0.269 NA ATOM 35 H LIG 1 0.841 5.227 0.922 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 N LIG 1 3.767 5.432 -0.154 0.00 0.00 -0.370 N ATOM 37 H LIG 1 3.900 6.326 0.310 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 3.975 5.518 -1.140 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12