REMARK Name = BDB038907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.441 -0.845 0.336 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.415 0.101 -0.010 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.299 1.322 -0.638 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.427 1.718 -0.962 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.524 1.929 -0.776 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -5.473 1.062 -0.236 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -6.830 1.447 -0.257 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -7.187 2.682 -0.814 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -6.213 3.523 -1.344 0.00 0.00 +0.043 A ATOM 10 CL LIG 1 -6.678 5.036 -2.023 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -4.861 3.167 -1.338 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -4.776 -0.095 0.236 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.184 -1.288 0.848 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.178 -2.191 1.149 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.848 -2.008 0.908 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.758 -0.356 -0.366 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.047 0.629 0.318 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -0.324 0.474 0.548 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -1.008 -0.669 0.102 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.268 -1.665 -0.557 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.104 -1.514 -0.788 0.00 0.00 +0.025 A BRANCH 16 23 ATOM 22 C LIG 1 3.650 -0.288 -1.942 0.00 0.00 +0.157 C ATOM 23 N LIG 1 3.176 -0.170 -0.541 0.00 0.00 -0.206 N BRANCH 23 24 ATOM 24 S LIG 1 4.102 -1.059 0.610 0.00 0.00 +0.074 S ATOM 25 O LIG 1 4.212 -2.424 0.133 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 3.614 -0.765 1.942 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 5.704 -0.298 0.474 0.00 0.00 +0.109 A ATOM 28 C LIG 1 6.780 -1.014 -0.057 0.00 0.00 +0.029 A ATOM 29 C LIG 1 8.028 -0.400 -0.154 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.196 0.916 0.283 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.119 1.623 0.823 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.868 1.016 0.923 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 14 33 ATOM 33 C LIG 1 -4.520 -3.492 1.796 0.00 0.00 +0.355 C ATOM 34 O LIG 1 -5.647 -3.861 2.071 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -3.395 -4.210 2.035 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -2.615 -3.686 1.731 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 14 33 TORSDOF 6