REMARK Name = BDB038462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.720 2.049 -0.260 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.376 2.112 -0.223 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.660 1.016 -0.570 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.276 -0.164 -0.964 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.669 -0.214 -1.039 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.395 0.921 -0.695 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.259 1.139 -0.508 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.694 0.203 -0.882 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.577 -0.912 -1.355 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.004 0.815 -0.618 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.262 0.275 -0.812 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.371 1.061 -0.473 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.170 2.367 0.039 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.882 2.904 0.229 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.802 2.095 -0.111 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.334 2.374 -0.024 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.675 4.287 0.784 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.830 4.967 1.016 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.941 5.072 -0.052 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.001 4.272 1.966 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.777 0.524 -0.662 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.569 0.525 0.572 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.068 -0.340 1.649 0.00 0.00 +0.088 C ATOM 24 C LIG 1 6.414 -1.841 1.573 0.00 0.00 +0.000 C ATOM 25 C LIG 1 5.516 -2.632 0.622 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.899 -2.045 1.248 0.00 0.00 +0.006 C ATOM 27 C LIG 1 8.352 -1.175 0.079 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.995 0.292 0.319 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.355 -1.436 -1.461 0.00 0.00 +0.079 A ATOM 30 N LIG 1 -4.163 -2.039 -2.688 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -3.317 -1.589 -3.772 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -4.887 -3.163 -2.861 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -5.574 -3.272 -1.724 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.297 -2.232 -0.819 0.00 0.00 +0.064 A BRANCH 34 35 ATOM 35 C LIG 1 -5.888 -1.996 0.609 0.00 0.00 +0.167 A ATOM 36 N LIG 1 -6.806 -2.756 1.289 0.00 0.00 -0.316 N ATOM 37 C LIG 1 -7.444 -3.974 0.876 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.017 -2.130 2.481 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.280 -1.049 2.547 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.565 -0.972 1.378 0.00 0.00 -0.129 NA ENDBRANCH 34 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.390 3.207 0.142 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.641 3.842 0.415 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -6.754 3.266 0.759 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.337 3.005 1.241 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8