REMARK Name = BDB005786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.149 0.598 -0.545 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.045 1.895 -0.070 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.237 2.077 0.632 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.476 3.255 1.336 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.465 4.193 1.275 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.696 4.047 0.583 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.055 0.990 0.511 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.924 2.904 -0.117 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.429 0.148 -0.273 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.881 -1.066 -0.701 0.00 0.00 -0.295 N ATOM 11 C LIG 1 -2.735 -1.784 0.264 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.198 -1.328 0.444 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -4.767 -2.497 1.258 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -4.138 -3.744 0.638 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -5.075 -1.106 -0.656 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -4.686 -1.491 -1.957 0.00 0.00 +0.162 C ATOM 17 C LIG 1 -3.568 -0.622 -2.497 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -2.788 -3.304 0.064 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -2.198 -1.169 -2.130 0.00 0.00 +0.110 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 -0.606 5.472 1.990 0.00 0.00 +0.201 A ATOM 21 N LIG 1 0.373 6.381 1.901 0.00 0.00 -0.270 N ATOM 22 H LIG 1 1.230 6.296 1.380 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -0.007 7.434 2.635 0.00 0.00 +0.440 A ATOM 24 O LIG 1 0.626 8.465 2.796 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -1.239 7.160 3.180 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -1.599 5.848 2.726 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 2.161 2.864 -0.876 0.00 0.00 +0.022 A ATOM 28 C LIG 1 3.410 2.850 -0.240 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.575 2.817 -1.000 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 6.111 2.773 -0.237 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 4.465 2.809 -2.381 0.00 0.00 +0.130 A ATOM 32 N LIG 1 3.281 2.839 -3.038 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 2.165 2.885 -2.271 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.919 -0.217 -1.102 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 3.729 -4.151 1.573 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.166 -3.449 0.337 0.00 0.00 -0.014 C ATOM 37 C LIG 1 4.004 -2.201 0.010 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.212 -1.210 -0.834 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.983 -0.665 -0.076 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.441 -1.685 0.949 0.00 0.00 +0.005 C ATOM 41 C LIG 1 1.669 -3.126 0.506 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5