REMARK Name = BDB022300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.154 -2.637 -0.104 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -0.783 -2.372 -0.322 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.388 -1.021 -0.426 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.049 -0.654 -0.569 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.928 -1.657 -0.681 0.00 0.00 +0.093 A ATOM 6 C LIG 1 1.555 -3.083 -0.654 0.00 0.00 +0.253 A ATOM 7 O LIG 1 2.453 -3.913 -0.788 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.373 -0.004 -0.415 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -2.733 -0.277 -0.268 0.00 0.00 +0.036 A ATOM 10 N LIG 1 0.219 -3.393 -0.459 0.00 0.00 -0.308 N ATOM 11 C LIG 1 -0.141 -4.800 -0.485 0.00 0.00 +0.152 C ATOM 12 C LIG 1 -3.108 -1.608 -0.102 0.00 0.00 +0.071 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.014 -4.136 1.428 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -2.633 -3.914 0.067 0.00 0.00 -0.493 OA ENDBRANCH 1 14 BRANCH 4 15 ATOM 15 N LIG 1 1.356 0.710 -0.528 0.00 0.00 -0.331 N ATOM 16 H LIG 1 0.977 1.089 0.343 0.00 0.00 +0.147 HD BRANCH 15 17 ATOM 17 C LIG 1 2.671 1.366 -0.771 0.00 0.00 +0.086 C ATOM 18 C LIG 1 3.159 1.062 -2.200 0.00 0.00 +0.039 C ATOM 19 C LIG 1 2.424 2.890 -0.689 0.00 0.00 +0.039 C BRANCH 17 20 ATOM 20 C LIG 1 3.696 1.015 0.323 0.00 0.00 +0.151 A ATOM 21 N LIG 1 3.267 1.052 1.609 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 4.167 0.723 2.554 0.00 0.00 +0.114 A ATOM 23 C LIG 1 5.466 0.374 2.278 0.00 0.00 +0.039 A ATOM 24 C LIG 1 5.811 0.380 0.949 0.00 0.00 +0.114 A ATOM 25 N LIG 1 4.956 0.699 -0.041 0.00 0.00 -0.238 NA ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 4 15 BRANCH 9 26 ATOM 26 N LIG 1 -3.724 0.723 -0.216 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -4.617 0.403 -0.588 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.639 2.106 0.069 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -4.472 3.041 -0.573 0.00 0.00 +0.110 A ATOM 30 C LIG 1 -4.298 4.386 -0.273 0.00 0.00 +0.148 A ATOM 31 CL LIG 1 -5.246 5.640 -0.980 0.00 0.00 -0.061 Cl ATOM 32 N LIG 1 -3.380 4.863 0.598 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 -2.594 3.955 1.203 0.00 0.00 +0.114 A ATOM 34 C LIG 1 -2.684 2.592 0.972 0.00 0.00 +0.044 A BRANCH 29 35 ATOM 35 C LIG 1 -5.468 2.623 -1.506 0.00 0.00 +0.104 C ATOM 36 N LIG 1 -6.274 2.225 -2.240 0.00 0.00 -0.191 NA ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 9 26 TORSDOF 7