REMARK Name = BDB052019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.216 -0.931 0.117 0.00 0.00 +0.235 A ATOM 2 O LIG 1 1.146 0.436 0.106 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.197 0.717 0.184 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.857 -0.495 0.297 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.049 -1.534 0.233 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.546 2.127 0.098 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.707 2.546 -0.562 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -2.031 3.904 -0.642 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.200 4.874 -0.075 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -0.037 4.467 0.577 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.285 3.106 0.659 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -1.638 6.156 -0.236 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.830 7.202 0.274 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -1.422 8.384 -0.007 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -0.700 7.106 1.615 0.00 0.00 -0.133 F ATOM 16 F LIG 1 0.393 7.201 -0.298 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.279 -0.720 0.460 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.044 0.038 1.356 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.418 -0.197 1.499 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.042 -1.197 0.754 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -4.275 -1.969 -0.123 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.904 -1.738 -0.267 0.00 0.00 +0.014 A BRANCH 20 23 ATOM 23 O LIG 1 -6.366 -1.531 0.794 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.247 -0.741 1.595 0.00 0.00 +0.173 C ATOM 25 C LIG 1 -8.677 -1.011 1.128 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -9.044 -2.351 1.759 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.152 -2.496 2.990 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -7.282 -1.242 3.037 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.575 -1.535 0.044 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 O LIG 1 3.175 -1.095 -1.175 0.00 0.00 -0.483 OA BRANCH 30 36 ATOM 31 C LIG 1 7.010 -0.475 -4.065 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.405 -1.114 -2.850 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.153 -1.951 -2.015 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.567 -2.571 -0.912 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.232 -2.314 -0.592 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.482 -1.443 -1.381 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.070 -0.856 -2.508 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.464 -2.220 -2.309 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.336 -1.346 -1.596 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.929 -1.939 -0.319 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.723 -3.065 0.109 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 10.746 -1.069 0.332 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 10.837 -0.199 -0.099 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13