REMARK Name = BDB035558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.942 -0.763 0.193 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.545 -0.536 0.252 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.968 0.742 0.225 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.831 1.837 0.115 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.216 1.670 0.068 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.756 0.385 0.107 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.440 0.933 0.298 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.403 -0.052 0.541 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.289 -1.241 0.773 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.712 0.610 0.501 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.968 0.055 0.663 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.081 0.905 0.578 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.888 2.284 0.325 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.601 2.834 0.165 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.518 1.965 0.260 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.054 2.244 0.140 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.394 4.300 -0.105 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.545 5.024 -0.119 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.591 4.886 0.824 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.793 4.522 -1.306 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.475 0.336 0.736 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.829 -0.464 -0.434 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.795 0.123 -1.266 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.095 -1.190 -0.263 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.893 -2.382 0.715 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.586 -3.278 -0.333 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.158 -2.251 -1.403 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.324 -0.312 -0.118 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -4.411 -2.732 2.128 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.998 -2.507 0.717 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.536 -2.267 0.205 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.106 -3.164 1.426 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.272 -2.966 -1.189 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.763 -2.607 -2.415 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.630 -1.508 -2.737 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.258 -3.506 -3.303 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -2.503 -4.372 -2.669 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -2.507 -4.029 -1.338 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -4.445 -4.096 4.131 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.093 -3.723 2.922 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -3.924 2.836 -0.039 0.00 0.00 -0.489 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.335 2.800 0.189 0.00 0.00 +0.173 C ATOM 43 C LIG 1 -6.095 2.554 -1.112 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -6.056 3.893 -1.845 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.841 4.959 -0.772 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -5.787 4.212 0.558 0.00 0.00 +0.044 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10