REMARK Name = BDB055987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.430 -1.633 -0.869 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.341 -3.086 -1.162 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.276 -3.370 -1.480 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.274 -3.222 -1.965 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.761 -1.204 0.028 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.843 -2.102 1.139 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.613 -2.976 0.752 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.096 -1.205 -0.734 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.293 -0.777 0.151 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 4.290 0.023 -0.700 0.00 0.00 +0.221 C ATOM 11 N LIG 1 4.946 0.990 0.041 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.716 1.054 1.019 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 4.458 -0.243 -1.886 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.916 1.883 -0.443 0.00 0.00 +0.128 A ATOM 15 C LIG 1 6.513 2.785 0.453 0.00 0.00 -0.010 A ATOM 16 C LIG 1 6.170 2.837 1.913 0.00 0.00 +0.047 C ATOM 17 C LIG 1 7.476 3.672 -0.051 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.813 3.643 -1.397 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.173 2.722 -2.199 0.00 0.00 +0.113 A ATOM 20 N LIG 1 6.243 1.857 -1.748 0.00 0.00 -0.240 NA ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 4.957 -1.651 1.901 0.00 0.00 +0.004 C ATOM 22 C LIG 1 4.003 -2.001 0.766 0.00 0.00 +0.009 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.790 -1.342 -0.162 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 -2.953 -1.875 -0.930 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 -4.179 -2.111 -0.115 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -3.914 -3.098 1.047 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -5.279 -2.781 -0.982 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.716 -0.779 0.458 0.00 0.00 +0.135 C ATOM 29 N LIG 1 -4.772 0.316 -0.519 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -4.018 0.318 -1.692 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.015 1.262 -2.489 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 -3.264 -0.966 -2.065 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 -5.365 1.529 -0.054 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.636 2.714 0.163 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 -2.908 2.780 0.061 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.292 3.872 0.596 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -6.667 3.858 0.829 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.391 2.683 0.641 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.744 1.524 0.208 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11