REMARK Name = BDB023496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.166 -0.581 1.114 0.00 0.00 -0.015 A ATOM 2 C LIG 1 0.267 -1.339 0.344 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.036 -0.886 0.221 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -2.148 -1.486 -0.522 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.234 -0.648 -0.375 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.956 0.484 0.492 0.00 0.00 +0.189 C ATOM 7 O LIG 1 -2.083 -2.523 -1.154 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.496 0.285 0.814 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.634 1.049 1.580 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.691 0.615 1.720 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.247 1.831 -0.161 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.052 2.793 0.476 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.314 4.027 -0.127 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.773 4.316 -1.376 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.095 5.834 -2.118 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.970 3.384 -2.027 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.708 2.151 -1.424 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 2.635 -0.987 1.302 0.00 0.00 +0.091 C ATOM 19 C LIG 1 2.906 -2.475 1.021 0.00 0.00 +0.047 C BRANCH 18 25 ATOM 20 C LIG 1 8.080 1.192 -1.848 0.00 0.00 +0.109 C ATOM 21 C LIG 1 6.637 1.186 -2.288 0.00 0.00 +0.212 C ATOM 22 N LIG 1 5.687 0.778 -1.353 0.00 0.00 -0.302 N ATOM 23 C LIG 1 5.956 0.749 0.084 0.00 0.00 +0.108 C ATOM 24 C LIG 1 5.074 -0.259 0.815 0.00 0.00 +0.025 C ATOM 25 C LIG 1 3.580 -0.031 0.505 0.00 0.00 +0.028 C ATOM 26 C LIG 1 3.386 -0.094 -1.020 0.00 0.00 +0.025 C ATOM 27 C LIG 1 4.284 0.911 -1.736 0.00 0.00 +0.108 C ATOM 28 O LIG 1 6.344 1.518 -3.438 0.00 0.00 -0.276 OA ENDBRANCH 18 25 BRANCH 18 29 ATOM 29 O LIG 1 2.938 -0.813 2.699 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 2.197 -1.195 3.202 0.00 0.00 +0.211 HD ENDBRANCH 18 29 ENDBRANCH 1 18 BRANCH 6 31 ATOM 31 O LIG 1 -3.646 0.317 1.716 0.00 0.00 -0.364 OA ATOM 32 H LIG 1 -4.463 -0.169 1.500 0.00 0.00 +0.213 HD ENDBRANCH 6 31 BRANCH 5 33 ATOM 33 C LIG 1 -4.529 -0.933 -0.964 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.383 -1.786 -0.054 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.948 -1.156 1.014 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.692 -1.921 1.855 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.883 -3.284 1.695 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -7.835 -4.178 2.807 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.279 -3.912 0.614 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.513 -3.156 -0.273 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7