REMARK Name = BDB023635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.147 0.487 -1.858 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.851 1.336 -0.768 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.754 1.049 0.029 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.230 1.805 1.164 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.923 1.169 1.568 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.193 -0.073 0.834 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.755 2.797 1.630 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.075 -0.043 -0.185 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.187 -0.865 -1.261 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.603 -1.912 -1.527 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.289 -0.616 -2.087 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.603 -0.042 0.216 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.677 -0.742 0.796 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.966 -0.674 0.257 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.207 0.112 -0.864 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.798 0.222 -1.506 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.171 0.830 -1.452 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.883 0.758 -0.912 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.361 0.786 -2.743 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.560 0.471 -1.871 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.481 1.474 -1.607 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.392 0.921 -0.838 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.113 -0.394 -0.604 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.906 -1.283 0.205 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.958 -0.705 -1.263 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 4.566 0.454 -4.996 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.412 0.029 -4.089 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.309 2.189 -3.048 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.178 2.527 -2.744 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.015 -1.098 1.823 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.837 -2.441 1.372 0.00 0.00 +0.208 C BRANCH 31 32 ATOM 32 C LIG 1 -0.710 -3.360 2.585 0.00 0.00 +0.181 C ATOM 33 C LIG 1 -1.988 -3.561 3.414 0.00 0.00 +0.205 C ATOM 34 O LIG 1 -2.268 -4.815 2.737 0.00 0.00 -0.373 OA ATOM 35 C LIG 1 -0.904 -4.846 2.242 0.00 0.00 +0.205 C ATOM 36 F LIG 1 0.416 -3.060 3.281 0.00 0.00 -0.235 F ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -1.685 1.603 2.732 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -3.014 2.255 2.404 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -3.032 3.262 1.503 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -4.237 3.792 1.204 0.00 0.00 +0.133 A ATOM 41 C LIG 1 -5.415 3.364 1.767 0.00 0.00 +0.088 A ATOM 42 C LIG 1 -5.295 2.346 2.685 0.00 0.00 +0.133 A ATOM 43 N LIG 1 -4.117 1.778 3.024 0.00 0.00 -0.237 NA BRANCH 41 44 ATOM 44 C LIG 1 -6.670 3.937 1.429 0.00 0.00 +0.102 C ATOM 45 N LIG 1 -7.696 4.406 1.158 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11