REMARK Name = BDB022198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.710 -0.183 2.103 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.836 -0.362 1.259 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.969 0.665 0.852 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -1.642 -1.561 0.607 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -1.329 -1.473 -0.347 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.364 0.405 0.247 0.00 0.00 +0.080 C ATOM 7 C LIG 1 0.900 1.529 -0.649 0.00 0.00 +0.038 C ATOM 8 C LIG 1 2.261 1.145 -1.232 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.209 0.838 -0.159 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 2.755 -0.266 0.690 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.400 0.053 1.324 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.596 0.684 -0.627 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 4.883 -0.481 -1.539 0.00 0.00 -0.015 A ATOM 14 C LIG 1 4.785 -0.355 -2.922 0.00 0.00 +0.115 A ATOM 15 N LIG 1 5.022 -1.358 -3.799 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 5.386 -2.547 -3.275 0.00 0.00 +0.111 A ATOM 17 C LIG 1 5.522 -2.780 -1.917 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.267 -1.730 -1.040 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 19 ATOM 19 C LIG 1 -2.200 -2.809 0.951 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -2.748 -3.088 2.205 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -3.269 -4.361 2.499 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -3.237 -5.355 1.511 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -2.679 -5.088 0.262 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.158 -3.823 -0.013 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -3.878 -4.634 3.852 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -5.162 -4.190 3.945 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -3.922 -5.963 4.159 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -3.198 -4.045 4.874 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 4 19 BRANCH 3 29 ATOM 29 C LIG 1 -1.221 1.991 1.438 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -1.916 2.928 0.471 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -1.339 4.167 0.145 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -2.012 4.991 -0.732 0.00 0.00 +0.167 A ATOM 33 O LIG 1 -1.589 6.212 -1.156 0.00 0.00 -0.453 OA ATOM 34 C LIG 1 -2.677 6.588 -2.026 0.00 0.00 +0.466 C ATOM 35 O LIG 1 -3.714 5.589 -2.115 0.00 0.00 -0.453 OA ATOM 36 C LIG 1 -3.222 4.637 -1.278 0.00 0.00 +0.166 A ATOM 37 C LIG 1 -3.831 3.440 -0.973 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -3.171 2.583 -0.087 0.00 0.00 +0.009 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7