REMARK Name = BDB017901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.446 0.321 2.150 0.00 0.00 -0.011 A ATOM 2 C LIG 1 3.062 -0.556 1.117 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.771 -0.474 0.622 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.143 -1.256 -0.449 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.154 -0.799 -0.580 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.467 0.273 0.366 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.702 -2.132 -1.078 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.836 0.436 1.099 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.194 1.303 2.104 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.321 2.201 2.575 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.487 1.250 2.629 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.613 -0.141 1.309 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.869 0.491 1.247 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.929 0.081 2.060 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.750 -0.969 2.954 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.061 -1.491 3.937 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.517 -1.606 3.048 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.458 -1.196 2.233 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.865 0.272 2.731 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.143 -1.102 3.359 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 4.963 1.246 3.787 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 5.799 1.085 4.259 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.928 0.647 1.662 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 7.087 -0.046 -0.275 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.165 -0.420 0.741 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -0.834 1.459 -0.341 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 0.114 2.017 -1.243 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -0.544 3.183 -1.951 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -0.106 3.482 -3.374 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -1.458 2.874 -3.122 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -0.926 4.313 -1.019 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -1.315 5.477 -1.742 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -1.650 6.109 -1.085 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -1.076 -1.249 -1.616 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -2.076 -2.286 -1.137 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -3.464 -2.205 -1.392 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -4.345 -3.150 -0.846 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -3.845 -4.209 -0.091 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -4.931 -5.364 0.577 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -2.478 -4.351 0.110 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -1.602 -3.401 -0.416 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -4.111 -0.946 -2.481 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -4.282 0.249 -1.682 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -3.263 -0.951 -3.659 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -5.714 -1.468 -3.022 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13