REMARK Name = BDB009002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.805 -0.036 0.597 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 1.892 0.350 -0.495 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.376 0.191 -0.236 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -0.203 1.073 0.797 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -1.556 1.076 1.134 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -2.073 1.866 1.921 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.687 1.998 1.497 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.657 1.297 2.445 0.00 0.00 +0.034 C ATOM 9 C LIG 1 2.221 -0.031 1.938 0.00 0.00 +0.086 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.459 0.124 0.470 0.00 0.00 +0.072 A ATOM 11 C LIG 1 -2.430 -1.228 0.792 0.00 0.00 +0.135 A ATOM 12 F LIG 1 -1.550 -1.705 1.684 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.313 -2.110 0.180 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -4.251 -1.630 -0.738 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -4.325 -0.259 -1.037 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.408 0.616 -0.433 0.00 0.00 +0.020 A BRANCH 15 17 ATOM 17 C LIG 1 -5.349 0.272 -2.015 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 C LIG 1 -6.765 -0.219 -1.742 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -7.554 0.362 -0.625 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -8.837 -0.145 -0.424 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -9.645 0.345 0.610 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -9.164 1.348 1.449 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.882 1.859 1.254 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.339 -1.204 -1.313 0.00 0.00 +0.272 A ATOM 25 O LIG 1 -10.462 -1.678 -1.176 0.00 0.00 -0.266 OA ATOM 26 N LIG 1 -8.480 -1.625 -2.298 0.00 0.00 -0.242 N ATOM 27 H LIG 1 -8.811 -2.355 -2.921 0.00 0.00 +0.192 HD ATOM 28 C LIG 1 -7.077 1.371 0.219 0.00 0.00 +0.010 A ATOM 29 N LIG 1 -7.223 -1.158 -2.519 0.00 0.00 -0.175 NA ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 5 10 BRANCH 1 30 ATOM 30 C LIG 1 4.096 0.669 0.480 0.00 0.00 +0.112 C BRANCH 30 31 ATOM 31 C LIG 1 5.224 0.201 1.425 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 O LIG 1 5.455 -1.208 1.455 0.00 0.00 -0.376 OA BRANCH 32 33 ATOM 33 C LIG 1 5.818 -1.808 0.208 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 7.202 -1.384 -0.293 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 7.111 -0.122 -0.966 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 8.385 0.468 -1.236 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 C LIG 1 9.189 -0.260 -2.326 0.00 0.00 +0.105 C BRANCH 37 38 ATOM 38 N LIG 1 9.975 -1.385 -1.807 0.00 0.00 -0.328 NA ATOM 39 H LIG 1 10.502 -1.805 -2.573 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 10.667 -1.043 -1.141 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12