REMARK Name = BDB038583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.068 0.069 -1.838 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -2.750 0.258 -1.650 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -2.307 0.606 -0.431 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -3.194 0.749 0.635 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.571 0.529 0.448 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -5.007 0.196 -0.834 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.924 0.819 -0.254 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.036 0.664 -1.256 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.051 0.319 -2.420 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.330 1.008 -0.651 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.117 1.358 0.677 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.179 1.726 1.482 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.460 1.734 0.918 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.677 1.377 -0.435 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.586 1.006 -1.233 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.334 1.253 0.998 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.076 1.393 -1.009 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.916 0.398 -0.351 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.503 -0.531 -0.466 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.270 0.377 -0.913 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 8.054 -0.831 -0.368 0.00 0.00 +0.078 C ATOM 22 C LIG 1 9.569 -0.826 -0.722 0.00 0.00 +0.036 C ATOM 23 C LIG 1 9.846 -1.319 0.711 0.00 0.00 +0.006 C ATOM 24 C LIG 1 8.490 -0.718 1.122 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 7.355 -2.061 -0.701 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 7.409 -2.128 -1.669 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -5.515 0.657 1.578 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.391 -0.380 1.985 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -7.289 -0.162 3.047 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -7.309 1.055 3.721 0.00 0.00 +0.042 A ATOM 31 CL LIG 1 -8.401 1.296 5.026 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -6.448 2.078 3.343 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.565 1.881 2.280 0.00 0.00 +0.010 A BRANCH 28 34 ATOM 34 C LIG 1 -6.450 -1.688 1.330 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -5.451 -2.629 1.264 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.141 -2.596 1.854 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -5.958 -3.676 0.555 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -7.202 -3.425 0.229 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -7.516 -2.184 0.728 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 1 40 ATOM 40 O LIG 1 -4.545 -0.265 -3.088 0.00 0.00 -0.477 OA BRANCH 40 42 ATOM 41 C LIG 1 -3.189 0.894 -4.742 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.537 -0.433 -4.089 0.00 0.00 +0.227 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10