REMARK Name = BDB017678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.704 0.555 -2.417 0.00 0.00 -0.031 A ATOM 2 C LIG 1 1.229 -0.719 -2.161 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.222 -0.896 -1.192 0.00 0.00 +0.051 A ATOM 4 C LIG 1 2.715 0.183 -0.444 0.00 0.00 +0.020 A ATOM 5 C LIG 1 3.750 -0.078 0.585 0.00 0.00 +0.045 A ATOM 6 N LIG 1 4.180 0.964 1.404 0.00 0.00 -0.343 N ATOM 7 H LIG 1 3.466 1.669 1.564 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 4.987 0.695 2.589 0.00 0.00 +0.102 C ATOM 9 C LIG 1 6.014 -0.385 2.269 0.00 0.00 +0.023 C ATOM 10 C LIG 1 5.328 -1.642 1.722 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.250 -1.323 0.720 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.741 -2.455 -0.099 0.00 0.00 +0.254 A ATOM 13 O LIG 1 4.180 -3.595 0.023 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.216 1.460 -0.732 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.742 -2.177 -0.987 0.00 0.00 -0.322 N ATOM 16 H LIG 1 2.416 -2.961 -1.535 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.224 1.643 -1.705 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -0.380 0.751 -3.458 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 -3.193 0.588 -0.376 0.00 0.00 -0.313 N ATOM 20 C LIG 1 -3.475 1.625 -1.384 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -2.213 1.876 -2.240 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -1.766 0.689 -2.988 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -2.173 -0.570 -2.351 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.328 -0.524 -0.810 0.00 0.00 +0.122 C BRANCH 19 30 ATOM 25 C LIG 1 -4.903 -0.635 2.667 0.00 0.00 +0.075 A ATOM 26 C LIG 1 -6.102 0.056 2.565 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -7.374 -0.080 3.716 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -6.256 0.893 1.478 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -5.316 1.069 0.518 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 -4.154 0.387 0.599 0.00 0.00 +0.123 A ATOM 31 C LIG 1 -3.924 -0.463 1.678 0.00 0.00 +0.064 A BRANCH 25 33 ATOM 32 N LIG 1 -4.377 -2.241 4.631 0.00 0.00 -0.191 NA ATOM 33 C LIG 1 -4.628 -1.517 3.759 0.00 0.00 +0.101 C ENDBRANCH 25 33 ENDBRANCH 19 30 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4