REMARK Name = BDB017978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.141 0.140 1.636 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -0.871 -0.264 0.395 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -0.294 0.277 -0.895 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.007 -0.787 -1.755 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.548 -0.605 -3.003 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.823 0.708 -3.388 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.531 1.794 -2.544 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.546 1.004 -4.923 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.325 -1.996 -1.154 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -0.189 -2.909 -1.561 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.036 1.582 -1.283 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.822 -1.811 0.132 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.133 -2.708 0.903 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.305 0.249 0.667 0.00 0.00 +0.066 C ATOM 15 C LIG 1 -2.505 -0.009 2.172 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -3.357 1.071 2.821 0.00 0.00 +0.218 C ATOM 17 O LIG 1 -4.237 1.693 2.233 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -3.156 1.279 4.157 0.00 0.00 -0.315 N ATOM 19 H LIG 1 -3.743 1.991 4.579 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.026 0.743 4.868 0.00 0.00 +0.106 C ATOM 21 C LIG 1 -0.809 0.755 3.961 0.00 0.00 +0.038 C ATOM 22 C LIG 1 -1.079 -0.138 2.746 0.00 0.00 +0.072 C ENDROOT BRANCH 14 23 ATOM 23 C LIG 1 -3.392 -0.268 -0.269 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -4.005 -1.521 -0.116 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -4.982 -1.949 -1.020 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -5.713 -3.494 -0.816 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -5.364 -1.143 -2.088 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.765 0.102 -2.255 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.788 0.534 -1.354 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 1 30 ATOM 30 C LIG 1 1.175 -0.486 1.855 0.00 0.00 +0.121 C BRANCH 30 33 ATOM 31 C LIG 1 3.896 -0.230 -0.819 0.00 0.00 +0.121 A ATOM 32 C LIG 1 2.929 -0.750 0.046 0.00 0.00 +0.050 A ATOM 33 C LIG 1 2.268 0.071 0.971 0.00 0.00 -0.030 A ATOM 34 C LIG 1 2.634 1.421 1.057 0.00 0.00 +0.005 A ATOM 35 C LIG 1 3.623 1.937 0.220 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.251 1.114 -0.719 0.00 0.00 +0.045 A BRANCH 31 37 ATOM 37 O LIG 1 4.426 -1.137 -1.694 0.00 0.00 -0.492 OA BRANCH 37 39 ATOM 38 C LIG 1 6.562 -0.607 -2.693 0.00 0.00 +0.048 C ATOM 39 C LIG 1 5.055 -0.635 -2.873 0.00 0.00 +0.225 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 5