REMARK Name = BDB054769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -0.488 -0.220 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.553 -1.817 0.017 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.689 -2.282 -0.882 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.504 -1.636 0.368 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.610 -0.613 -0.138 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.941 -1.383 1.027 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.195 -2.020 1.104 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.204 -1.320 -1.370 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.740 -1.457 -1.290 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 4.715 -0.093 -0.865 0.00 0.00 -0.315 N ATOM 11 H LIG 1 4.980 -0.872 -0.273 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.413 -0.081 -1.324 0.00 0.00 +0.216 C ATOM 13 O LIG 1 2.859 0.930 -1.746 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 5.465 1.139 -0.729 0.00 0.00 +0.107 C BRANCH 14 15 ATOM 15 C LIG 1 6.966 0.881 -0.515 0.00 0.00 +0.003 C ATOM 16 C LIG 1 7.588 0.234 -1.758 0.00 0.00 +0.009 C BRANCH 15 18 ATOM 17 C LIG 1 9.121 2.022 0.271 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.668 2.203 -0.147 0.00 0.00 +0.001 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 19 ATOM 19 C LIG 1 3.353 -2.367 -2.392 0.00 0.00 -0.005 C ATOM 20 C LIG 1 2.971 -1.943 -3.814 0.00 0.00 +0.008 C ATOM 21 C LIG 1 2.995 -3.840 -2.175 0.00 0.00 +0.008 C ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -1.462 0.525 0.843 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 N LIG 1 -2.935 0.507 0.973 0.00 0.00 -0.286 NA ATOM 24 C LIG 1 -3.477 1.037 2.256 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -2.674 2.216 2.847 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -3.454 -0.136 3.260 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -4.963 1.522 2.114 0.00 0.00 +0.135 C ATOM 28 N LIG 1 -5.694 0.774 1.100 0.00 0.00 -0.267 N ATOM 29 C LIG 1 -5.119 0.729 -0.177 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -5.735 0.519 -1.222 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 -3.623 1.078 -0.203 0.00 0.00 +0.181 C BRANCH 28 32 ATOM 32 C LIG 1 -7.074 0.465 1.286 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -7.631 -0.758 0.858 0.00 0.00 +0.062 A ATOM 34 CL LIG 1 -6.665 -2.069 0.256 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -8.997 -1.015 1.034 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -9.819 -0.070 1.646 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -9.275 1.129 2.099 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.913 1.391 1.928 0.00 0.00 +0.025 A ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13