REMARK Name = BDB005954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.096 -0.993 0.508 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.550 -0.774 -0.763 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.191 -0.493 -0.919 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.354 -0.374 0.199 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.109 -0.026 0.031 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.953 -0.441 1.161 0.00 0.00 -0.287 N ATOM 7 C LIG 1 0.464 -0.543 2.455 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.027 -0.389 2.684 0.00 0.00 +0.131 C ATOM 9 O LIG 1 1.198 -0.729 3.429 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -1.896 -0.561 1.473 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.263 -0.863 1.622 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.326 1.439 -0.341 0.00 0.00 -0.023 A ATOM 13 C LIG 1 0.697 1.776 -1.656 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.901 3.109 -2.022 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.736 4.119 -1.078 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.992 5.759 -1.528 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.366 3.808 0.227 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.160 2.475 0.594 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 2.401 -0.568 0.905 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.943 -1.958 1.262 0.00 0.00 +0.024 C ATOM 21 C LIG 1 4.394 -2.129 0.801 0.00 0.00 +0.024 C ATOM 22 C LIG 1 5.264 -0.871 0.989 0.00 0.00 +0.075 C ATOM 23 C LIG 1 4.634 0.123 1.967 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.229 0.564 1.547 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 5.544 -0.210 -0.284 0.00 0.00 -0.297 N ATOM 26 H LIG 1 4.810 0.334 -0.712 0.00 0.00 +0.151 HD ATOM 27 C LIG 1 6.433 -0.739 -1.173 0.00 0.00 +0.297 C ATOM 28 O LIG 1 7.110 -1.740 -1.007 0.00 0.00 -0.253 OA ATOM 29 N LIG 1 6.495 -0.012 -2.318 0.00 0.00 -0.313 N ATOM 30 H LIG 1 6.487 0.990 -2.191 0.00 0.00 +0.146 HD ATOM 31 H LIG 1 7.238 -0.334 -2.928 0.00 0.00 +0.146 HD ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 33 ATOM 32 C LIG 1 -5.952 -1.731 1.811 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.427 -1.313 0.558 0.00 0.00 -0.491 OA ENDBRANCH 1 33 BRANCH 2 34 ATOM 34 O LIG 1 -4.280 -0.899 -1.918 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.244 0.155 -2.078 0.00 0.00 +0.167 C ATOM 36 C LIG 1 -4.706 1.146 -3.107 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -6.540 -0.478 -2.574 0.00 0.00 +0.051 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6