REMARK Name = BDB010648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.466 0.654 -0.591 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.591 -0.078 -0.280 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.424 0.844 0.341 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.630 0.554 0.852 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -3.965 -0.732 0.713 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -3.239 -1.702 0.113 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.876 2.090 0.356 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.035 -1.388 -0.417 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.703 1.962 -0.209 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.273 -1.132 1.270 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -5.597 -2.444 1.127 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -6.819 -2.547 1.712 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -7.482 -3.563 1.807 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -7.138 -1.295 2.160 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.990 -1.043 2.643 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -6.157 -0.398 1.880 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.334 -2.466 -1.090 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.735 -3.510 -0.374 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.059 -4.519 -1.055 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.713 -5.785 -0.194 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.011 -4.465 -2.439 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.591 -3.485 -3.172 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.253 -2.525 -2.482 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.195 2.946 -0.467 0.00 0.00 -0.291 N ATOM 25 C LIG 1 0.724 3.736 0.702 0.00 0.00 +0.133 C ATOM 26 C LIG 1 1.298 5.083 0.205 0.00 0.00 +0.185 C ATOM 27 O LIG 1 0.339 5.915 -0.464 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -0.623 5.179 -1.232 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -0.138 3.786 -1.646 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -0.256 3.986 1.859 0.00 0.00 +0.238 C ATOM 31 F LIG 1 0.402 4.657 2.851 0.00 0.00 -0.247 F ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.767 0.191 -1.204 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 5.074 -2.507 0.967 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.596 -2.315 0.627 0.00 0.00 -0.014 C ATOM 35 C LIG 1 3.405 -1.913 -0.847 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.223 -0.407 -1.014 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.984 0.118 -0.257 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.687 -0.706 1.011 0.00 0.00 +0.005 C ATOM 39 C LIG 1 2.956 -1.310 1.600 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6