REMARK Name = BDB022330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 3.911 -2.053 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.164 2.638 -1.740 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -0.366 1.509 -1.392 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.986 0.280 -1.106 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.173 -0.841 -0.824 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.226 -0.761 -0.764 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.815 0.469 -1.046 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.470 0.164 -1.126 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -3.162 1.253 -1.486 0.00 0.00 +0.093 A ATOM 10 C LIG 1 1.034 1.589 -1.353 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.543 2.551 -1.826 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -3.281 3.481 -2.149 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.970 -1.928 -0.502 0.00 0.00 -0.298 N ATOM 14 H LIG 1 1.389 -2.730 -0.277 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.261 -2.075 0.065 0.00 0.00 +0.147 A ATOM 16 C LIG 1 3.856 -3.334 0.072 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 3.076 -4.745 -0.530 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 5.120 -3.416 0.609 0.00 0.00 +0.138 A ATOM 19 N LIG 1 5.785 -2.360 1.115 0.00 0.00 -0.217 NA ATOM 20 C LIG 1 5.147 -1.172 1.073 0.00 0.00 +0.253 A ATOM 21 N LIG 1 3.907 -0.997 0.558 0.00 0.00 -0.194 NA BRANCH 20 22 ATOM 22 N LIG 1 5.813 -0.013 1.605 0.00 0.00 -0.205 N ATOM 23 N LIG 1 7.066 -0.063 2.140 0.00 0.00 -0.160 NA ATOM 24 C LIG 1 7.341 1.200 2.522 0.00 0.00 +0.166 A ATOM 25 C LIG 1 6.256 2.065 2.231 0.00 0.00 +0.054 A ATOM 26 C LIG 1 5.301 1.269 1.651 0.00 0.00 +0.118 A BRANCH 24 27 ATOM 27 C LIG 1 8.646 1.585 3.170 0.00 0.00 +0.436 C ATOM 28 F LIG 1 8.687 2.916 3.463 0.00 0.00 -0.164 F ATOM 29 F LIG 1 9.718 1.338 2.372 0.00 0.00 -0.164 F ATOM 30 F LIG 1 8.859 0.931 4.343 0.00 0.00 -0.164 F ENDBRANCH 24 27 ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 31 ATOM 31 N LIG 1 -3.007 -1.066 -0.733 0.00 0.00 -0.331 N ATOM 32 H LIG 1 -2.654 -1.271 0.206 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.431 -1.504 -0.784 0.00 0.00 +0.086 C ATOM 34 C LIG 1 -4.456 -2.974 -0.307 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -4.935 -1.491 -2.239 0.00 0.00 +0.039 C BRANCH 33 36 ATOM 36 C LIG 1 -5.314 -0.698 0.185 0.00 0.00 +0.151 A ATOM 37 N LIG 1 -4.833 -0.491 1.436 0.00 0.00 -0.238 NA ATOM 38 C LIG 1 -5.604 0.235 2.267 0.00 0.00 +0.114 A ATOM 39 C LIG 1 -6.827 0.749 1.913 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -7.237 0.475 0.632 0.00 0.00 +0.114 A ATOM 41 N LIG 1 -6.511 -0.244 -0.244 0.00 0.00 -0.238 NA ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 8 31 TORSDOF 7