REMARK Name = BDB038517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.091 -1.622 -1.786 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.821 -1.533 -1.361 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.556 -1.082 -0.122 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.585 -0.679 0.726 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.916 -0.746 0.293 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.158 -1.260 -0.983 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.209 -1.018 0.298 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.887 -1.332 -0.505 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.974 -1.656 -1.674 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.080 -1.183 0.342 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.407 -1.384 0.013 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.374 -1.170 1.006 0.00 0.00 -0.021 A ATOM 13 C LIG 1 3.967 -0.769 2.301 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.610 -0.567 2.621 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.677 -0.784 1.611 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.188 -0.655 1.644 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.174 -0.136 3.995 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.200 0.065 4.864 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.470 1.030 3.964 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.349 -1.046 4.582 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.838 -1.392 0.701 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.226 -0.723 -0.498 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 6.489 0.675 -0.329 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 C LIG 1 7.948 0.912 0.074 0.00 0.00 +0.135 C ATOM 25 C LIG 1 8.443 2.368 -0.159 0.00 0.00 +0.043 C ATOM 26 C LIG 1 9.017 1.911 -1.511 0.00 0.00 +0.006 C ATOM 27 C LIG 1 9.019 0.473 -0.964 0.00 0.00 +0.043 C ATOM 28 F LIG 1 8.152 0.455 1.335 0.00 0.00 -0.240 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.025 -0.281 1.152 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.957 0.707 0.738 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -7.014 1.071 1.587 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -7.136 0.487 2.840 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.142 0.852 3.645 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.229 -0.468 3.272 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -5.184 -0.854 2.432 0.00 0.00 +0.012 A BRANCH 30 36 ATOM 36 C LIG 1 -5.888 1.363 -0.568 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.919 2.237 -0.995 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -3.792 2.751 -0.265 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -5.242 2.573 -2.274 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -6.351 1.966 -2.620 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -6.767 1.219 -1.543 0.00 0.00 -0.129 NA ENDBRANCH 30 36 ENDBRANCH 5 29 BRANCH 1 42 ATOM 42 N LIG 1 -3.258 -2.128 -3.071 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.302 -2.270 -3.405 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -5.340 -2.014 -4.340 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.043 -1.305 -3.987 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 10