REMARK Name = BDB047120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.062 -2.338 2.144 0.00 0.00 +0.144 A ATOM 2 C LIG 1 -2.289 -1.297 1.601 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.968 -1.143 2.019 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -0.385 -2.015 2.968 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.171 -3.061 3.495 0.00 0.00 +0.076 A ATOM 6 N LIG 1 -0.698 -3.941 4.390 0.00 0.00 -0.253 NA ATOM 7 C LIG 1 0.585 -3.816 4.797 0.00 0.00 +0.132 A ATOM 8 C LIG 1 1.448 -2.832 4.353 0.00 0.00 +0.091 A ATOM 9 C LIG 1 0.961 -1.907 3.422 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -2.488 -3.201 3.079 0.00 0.00 +0.076 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -2.907 -0.471 0.631 0.00 0.00 -0.279 N ATOM 12 H LIG 1 -3.858 -0.753 0.416 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.368 0.606 -0.036 0.00 0.00 +0.241 C ATOM 14 O LIG 1 -1.264 1.104 0.139 0.00 0.00 -0.271 OA BRANCH 13 15 ATOM 15 C LIG 1 -3.306 1.151 -1.058 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -2.931 2.167 -1.851 0.00 0.00 -0.007 C BRANCH 16 17 ATOM 17 C LIG 1 -3.795 2.758 -2.927 0.00 0.00 +0.111 C BRANCH 17 18 ATOM 18 N LIG 1 -4.134 4.175 -2.769 0.00 0.00 -0.305 NA ATOM 19 C LIG 1 -4.933 4.438 -1.575 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -2.971 5.053 -2.834 0.00 0.00 +0.104 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 15 ENDBRANCH 2 11 BRANCH 8 21 ATOM 21 C LIG 1 2.782 -2.790 4.864 0.00 0.00 +0.103 C ATOM 22 N LIG 1 3.849 -2.800 5.320 0.00 0.00 -0.191 NA ENDBRANCH 8 21 BRANCH 9 23 ATOM 23 N LIG 1 1.822 -0.872 2.946 0.00 0.00 -0.313 N ATOM 24 H LIG 1 1.388 0.038 3.114 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 2.424 -0.855 1.657 0.00 0.00 +0.033 A ATOM 26 C LIG 1 2.624 -2.017 0.903 0.00 0.00 +0.047 A ATOM 27 C LIG 1 3.247 -1.952 -0.348 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 3.424 -3.422 -1.246 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 3.692 -0.730 -0.863 0.00 0.00 +0.139 A ATOM 30 C LIG 1 3.561 0.418 -0.082 0.00 0.00 +0.049 A ATOM 31 C LIG 1 2.938 0.352 1.169 0.00 0.00 +0.027 A BRANCH 29 32 ATOM 32 O LIG 1 4.302 -0.730 -2.090 0.00 0.00 -0.484 OA BRANCH 32 33 ATOM 33 C LIG 1 4.001 0.388 -2.933 0.00 0.00 +0.284 C BRANCH 33 34 ATOM 34 C LIG 1 5.153 1.365 -2.992 0.00 0.00 +0.078 A ATOM 35 N LIG 1 4.893 2.659 -2.667 0.00 0.00 -0.256 NA ATOM 36 C LIG 1 5.925 3.531 -2.718 0.00 0.00 +0.111 A ATOM 37 C LIG 1 7.211 3.185 -3.097 0.00 0.00 +0.020 A ATOM 38 C LIG 1 7.458 1.862 -3.443 0.00 0.00 +0.003 A ATOM 39 C LIG 1 6.418 0.938 -3.392 0.00 0.00 +0.027 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 25 ENDBRANCH 9 23 BRANCH 1 40 ATOM 40 O LIG 1 -4.351 -2.412 1.674 0.00 0.00 -0.490 OA BRANCH 40 42 ATOM 41 C LIG 1 -5.069 -4.719 1.393 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -5.228 -3.424 2.181 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12