REMARK Name = BDB008141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 0.344 -0.751 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.623 -0.098 -0.138 0.00 0.00 +0.236 C ATOM 3 N LIG 1 1.309 -0.529 -0.208 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.998 -1.172 0.509 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.023 0.906 -0.727 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.531 -0.967 0.759 0.00 0.00 +0.187 C BRANCH 6 9 ATOM 7 C LIG 1 6.830 -0.963 -1.095 0.00 0.00 +0.109 C ATOM 8 C LIG 1 5.493 -1.479 -0.636 0.00 0.00 +0.211 C ATOM 9 N LIG 1 4.922 -0.747 0.373 0.00 0.00 -0.302 N ATOM 10 H LIG 1 5.234 0.210 0.507 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 4.974 -2.477 -1.127 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 3.294 -0.602 2.240 0.00 0.00 +0.141 C ATOM 13 C LIG 1 3.883 -1.653 3.176 0.00 0.00 +0.040 C BRANCH 12 14 ATOM 14 O LIG 1 3.903 0.659 2.547 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 3.634 0.900 3.451 0.00 0.00 +0.210 HD ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 16 ATOM 16 C LIG 1 -0.421 1.062 0.430 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -1.236 2.117 0.070 0.00 0.00 -0.303 N ATOM 18 H LIG 1 -1.525 2.161 -0.901 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -0.292 0.687 1.596 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -2.167 2.683 1.037 0.00 0.00 +0.156 C ATOM 21 C LIG 1 -2.438 4.149 0.727 0.00 0.00 +0.038 C BRANCH 20 22 ATOM 22 C LIG 1 -3.482 1.880 0.981 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -3.810 1.169 0.032 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -4.325 2.045 2.043 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -3.976 2.361 2.939 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -5.145 1.449 2.059 0.00 0.00 +0.145 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 1 16 BRANCH 1 27 ATOM 27 C LIG 1 -0.735 -0.435 -1.607 0.00 0.00 +0.033 C BRANCH 27 28 ATOM 28 C LIG 1 -1.490 -1.534 -0.843 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -2.686 -2.071 -1.632 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -3.701 -1.040 -1.755 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -3.820 -0.458 -0.924 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.847 -1.258 -2.435 0.00 0.00 +0.188 C ATOM 33 N LIG 1 -5.061 -2.249 -3.219 0.00 0.00 -0.269 NA ATOM 34 H LIG 1 -6.011 -2.188 -3.586 0.00 0.00 +0.190 HD BRANCH 32 35 ATOM 35 N LIG 1 -5.752 -0.287 -2.206 0.00 0.00 -0.370 N ATOM 36 H LIG 1 -5.327 0.600 -1.956 0.00 0.00 +0.159 HD ATOM 37 H LIG 1 -6.457 -0.182 -2.921 0.00 0.00 +0.159 HD ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 14