REMARK Name = BDB000068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.120 -0.825 0.172 0.00 0.00 -0.313 N ATOM 2 H LIG 1 0.143 0.143 0.384 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.233 -0.396 1.323 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.512 -1.044 0.292 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.199 -1.927 -0.560 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.570 -2.190 -0.411 0.00 0.00 +0.041 A ATOM 7 N LIG 1 -4.275 -3.069 -1.290 0.00 0.00 -0.274 N ATOM 8 C LIG 1 -5.573 -3.501 -1.020 0.00 0.00 +0.220 C ATOM 9 C LIG 1 -6.120 -3.155 0.345 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -5.753 -1.743 0.740 0.00 0.00 +0.046 C ATOM 11 O LIG 1 -6.232 -4.204 -1.787 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -3.638 -3.530 -2.514 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -4.271 -1.547 0.616 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -3.607 -0.652 1.465 0.00 0.00 +0.015 A BRANCH 3 19 ATOM 15 C LIG 1 -0.527 4.178 2.694 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -0.766 2.714 2.928 0.00 0.00 +0.057 A ATOM 17 C LIG 1 -1.407 1.907 1.980 0.00 0.00 +0.070 A ATOM 18 CL LIG 1 -1.968 2.578 0.483 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -1.583 0.539 2.262 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -1.108 0.048 3.486 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -0.490 0.918 4.365 0.00 0.00 +0.111 A ATOM 22 N LIG 1 -0.314 2.230 4.116 0.00 0.00 -0.259 NA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 0.919 -1.552 -0.424 0.00 0.00 +0.044 A ATOM 24 C LIG 1 2.064 -0.909 -0.874 0.00 0.00 +0.071 A ATOM 25 C LIG 1 2.433 0.505 -0.806 0.00 0.00 +0.256 C ATOM 26 N LIG 1 3.646 0.632 -1.424 0.00 0.00 -0.222 N ATOM 27 C LIG 1 4.135 -0.586 -1.812 0.00 0.00 +0.255 C ATOM 28 O LIG 1 5.201 -0.848 -2.335 0.00 0.00 -0.270 OA ATOM 29 O LIG 1 1.754 1.353 -0.256 0.00 0.00 -0.269 OA ATOM 30 C LIG 1 3.113 -1.576 -1.483 0.00 0.00 +0.051 A ATOM 31 C LIG 1 3.096 -2.941 -1.680 0.00 0.00 +0.014 A ATOM 32 C LIG 1 1.968 -3.629 -1.229 0.00 0.00 +0.003 A ATOM 33 C LIG 1 0.898 -2.943 -0.609 0.00 0.00 +0.024 A BRANCH 26 34 ATOM 34 C LIG 1 4.448 1.846 -1.444 0.00 0.00 +0.171 C ATOM 35 C LIG 1 5.037 2.082 -0.049 0.00 0.00 +0.240 C ATOM 36 O LIG 1 5.189 1.194 0.789 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 5.461 3.366 0.210 0.00 0.00 -0.255 N ATOM 38 H LIG 1 5.858 3.523 1.127 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 5.265 4.488 -0.558 0.00 0.00 +0.219 C ATOM 40 O LIG 1 5.627 5.593 -0.167 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 4.644 4.276 -1.919 0.00 0.00 +0.098 C ATOM 42 C LIG 1 3.695 3.087 -1.913 0.00 0.00 +0.041 C ENDBRANCH 26 34 ENDBRANCH 1 23 TORSDOF 4