REMARK Name = BDB051063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.412 -0.877 4.279 0.00 0.00 +0.231 C ATOM 2 N LIG 1 1.090 -1.620 3.162 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.791 -1.560 2.426 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.779 -0.980 5.330 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.675 -0.018 4.136 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.365 0.159 1.754 0.00 0.00 +0.245 C ATOM 7 N LIG 1 2.667 0.653 2.838 0.00 0.00 -0.303 N ATOM 8 H LIG 1 1.819 1.181 2.636 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 4.086 -0.834 1.831 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 3.275 0.627 -2.007 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.500 0.105 -0.724 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.118 0.807 0.432 0.00 0.00 +0.039 A ATOM 13 C LIG 1 2.531 2.071 0.307 0.00 0.00 +0.013 A ATOM 14 C LIG 1 2.309 2.607 -0.959 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.681 1.892 -2.102 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 3.720 -0.120 -3.117 0.00 0.00 -0.327 N ATOM 17 H LIG 1 3.692 -1.119 -2.952 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 3.961 -0.569 -5.396 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 3.757 -1.519 -5.076 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 3.928 0.255 -4.402 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 4.192 1.552 -4.663 0.00 0.00 -0.370 N ATOM 22 H LIG 1 4.812 1.979 -3.985 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 4.550 1.648 -5.607 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -0.283 -1.756 2.667 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -0.561 -0.539 1.758 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -1.433 -0.785 0.726 0.00 0.00 -0.303 N ATOM 27 H LIG 1 -1.831 -1.705 0.591 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.043 0.560 1.956 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -1.806 0.243 -0.232 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 -1.924 -0.391 -1.612 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -3.058 -1.123 -2.005 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.123 -1.715 -3.268 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.055 -1.589 -4.153 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.917 -0.878 -3.775 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.849 -0.288 -2.512 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -3.040 1.034 0.194 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -3.232 2.329 -0.323 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.353 3.084 0.029 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.303 2.556 0.899 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.136 1.273 1.414 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.016 0.515 1.063 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 -1.401 -1.861 3.695 0.00 0.00 +0.152 C BRANCH 42 43 ATOM 43 C LIG 1 -1.355 -3.183 4.395 0.00 0.00 +0.307 C ATOM 44 O LIG 1 -1.936 -4.172 3.973 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -0.613 -3.191 5.520 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -0.132 -2.339 5.676 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 24 42 ENDBRANCH 2 24 TORSDOF 14