REMARK Name = BDB004049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.202 0.633 -0.155 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.716 1.449 -0.455 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.777 0.381 -1.575 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.952 1.455 -1.915 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.640 1.516 -1.431 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.116 0.508 -0.605 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.951 -0.568 -0.288 0.00 0.00 +0.024 A ATOM 8 C LIG 1 2.267 -0.639 -0.767 0.00 0.00 +0.015 A BRANCH 3 11 ATOM 9 N LIG 1 5.083 -0.393 -1.401 0.00 0.00 -0.309 N ATOM 10 H LIG 1 4.872 -0.626 -0.438 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 4.167 0.353 -2.111 0.00 0.00 +0.244 C ATOM 12 O LIG 1 4.455 0.993 -3.117 0.00 0.00 -0.270 OA BRANCH 9 13 ATOM 13 C LIG 1 6.500 -0.332 -1.720 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 7.251 -1.518 -1.120 0.00 0.00 +0.178 C BRANCH 14 16 ATOM 15 C LIG 1 7.786 -2.577 0.919 0.00 0.00 +0.194 C ATOM 16 O LIG 1 7.090 -1.500 0.304 0.00 0.00 -0.381 OA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 11 ENDBRANCH 1 6 BRANCH 1 17 ATOM 17 C LIG 1 -2.022 -0.127 0.674 0.00 0.00 +0.221 A ATOM 18 N LIG 1 -3.258 0.370 0.843 0.00 0.00 -0.199 NA ATOM 19 C LIG 1 -4.116 -0.291 1.640 0.00 0.00 +0.128 A ATOM 20 C LIG 1 -3.753 -1.465 2.266 0.00 0.00 +0.063 A ATOM 21 C LIG 1 -2.475 -1.906 2.036 0.00 0.00 +0.118 A ATOM 22 N LIG 1 -1.600 -1.256 1.254 0.00 0.00 -0.223 NA BRANCH 19 23 ATOM 23 N LIG 1 -5.433 0.183 1.848 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -5.651 0.192 2.842 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -6.094 1.252 1.191 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -7.086 1.995 1.863 0.00 0.00 +0.062 A ATOM 27 CL LIG 1 -7.455 1.667 3.523 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -7.788 3.020 1.221 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -7.524 3.309 -0.116 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -6.567 2.569 -0.807 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.867 1.545 -0.161 0.00 0.00 +0.025 A ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 17 TORSDOF 8