REMARK Name = BDB010196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.346 -1.005 0.316 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.039 -1.127 0.249 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.669 -2.228 0.806 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.020 -2.175 0.639 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.251 -1.078 -0.039 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.027 -3.231 1.422 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.295 -3.063 1.416 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.074 -0.401 -0.300 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.003 -2.025 0.905 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.116 -4.125 2.039 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.454 -4.003 2.028 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.989 -3.251 1.626 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.950 -5.081 2.647 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.133 -5.319 2.829 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.903 -5.874 3.044 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.707 -5.205 2.622 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.042 0.087 -0.194 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.535 0.953 -0.045 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -4.244 -0.652 -0.960 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.480 0.178 0.078 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.001 1.622 0.016 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.611 2.550 -1.169 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.650 3.722 -0.167 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.369 2.693 0.948 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 3.445 -0.620 -0.510 0.00 0.00 -0.301 N ATOM 26 C LIG 1 4.201 0.173 0.472 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 4.301 -1.582 -1.245 0.00 0.00 +0.076 C ATOM 28 C LIG 1 3.600 -2.208 -2.462 0.00 0.00 +0.022 C ATOM 29 C LIG 1 4.249 -3.578 -2.593 0.00 0.00 +0.002 C ATOM 30 C LIG 1 4.402 -4.021 -1.148 0.00 0.00 +0.002 C ATOM 31 C LIG 1 4.845 -2.758 -0.413 0.00 0.00 +0.022 C ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 32 ATOM 32 C LIG 1 0.958 0.768 -1.158 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 0.754 2.080 -0.427 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.412 3.207 -1.192 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.222 4.455 -0.592 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.365 4.607 0.794 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.718 3.489 1.560 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.911 2.241 0.957 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.158 5.960 1.430 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.011 6.544 1.045 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.123 5.921 2.792 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.143 6.842 1.105 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9