REMARK Name = BDB040319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.234 -1.404 -1.407 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.489 -2.563 -1.078 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.135 -2.490 -0.696 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.556 -1.225 -0.643 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.164 -0.828 -0.272 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.179 0.627 -0.375 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.438 1.092 -0.772 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.856 2.221 -0.949 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.294 -0.089 -0.954 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.621 -0.145 -1.338 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.937 1.421 0.013 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.171 0.816 0.324 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.298 1.531 0.791 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -3.130 2.922 0.922 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.934 3.554 0.588 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.848 2.808 0.132 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.727 0.810 1.188 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -4.715 -0.747 1.434 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -4.355 -0.456 2.907 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -3.030 -0.421 3.172 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.904 -1.282 3.820 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.044 0.916 2.735 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 -5.802 1.298 0.187 0.00 0.00 +0.244 C ATOM 24 F LIG 1 -5.337 1.015 -1.070 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 -7.172 0.736 0.368 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.833 -0.080 -0.520 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -7.373 -0.578 -1.791 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -9.045 -0.348 0.041 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -9.134 0.258 1.202 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -7.967 0.952 1.400 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 1.344 -3.720 -0.338 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.944 -3.713 0.963 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.204 -3.831 -1.075 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.025 -4.884 -0.519 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 5.688 -1.524 -1.806 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.593 -1.711 -0.673 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 6.257 -2.484 -0.100 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 6.774 -0.533 0.179 0.00 0.00 +0.084 C BRANCH 38 40 ATOM 39 C LIG 1 8.838 0.297 -1.063 0.00 0.00 +0.008 C ATOM 40 C LIG 1 7.466 0.668 -0.498 0.00 0.00 -0.003 C ATOM 41 C LIG 1 7.612 1.814 0.506 0.00 0.00 +0.008 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9