REMARK Name = BDB061061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.229 -1.584 -0.092 0.00 0.00 -0.312 N ATOM 2 H LIG 1 1.216 -2.357 -0.760 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 5.946 1.471 0.373 0.00 0.00 +0.176 C ATOM 4 N LIG 1 4.754 0.667 0.173 0.00 0.00 -0.231 N ATOM 5 C LIG 1 4.733 -0.306 -0.821 0.00 0.00 +0.287 A ATOM 6 O LIG 1 5.674 -0.513 -1.586 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 3.473 -1.097 -0.919 0.00 0.00 +0.129 A ATOM 8 CL LIG 1 3.380 -2.280 -2.184 0.00 0.00 -0.076 Cl ATOM 9 C LIG 1 2.434 -0.896 -0.096 0.00 0.00 +0.075 A ATOM 10 C LIG 1 2.708 0.091 0.979 0.00 0.00 +0.157 A ATOM 11 N LIG 1 3.764 0.824 1.110 0.00 0.00 -0.175 NA ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 -0.066 -1.035 0.047 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -1.133 -1.915 0.278 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -2.437 -1.443 0.449 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.705 -0.072 0.400 0.00 0.00 -0.046 A ATOM 16 C LIG 1 -1.647 0.813 0.166 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -0.342 0.336 -0.004 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -4.114 0.442 0.565 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -4.852 0.524 -0.776 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 N LIG 1 -6.218 1.022 -0.620 0.00 0.00 -0.330 NA ATOM 21 H LIG 1 -6.201 1.944 -0.186 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -6.734 0.418 0.019 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 5