REMARK Name = BDB006752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.822 -1.334 -0.778 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.172 -0.421 0.423 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.734 -0.346 0.424 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.972 -0.374 -1.133 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -4.031 -1.390 -1.640 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.745 -1.165 -2.601 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.438 -0.725 1.720 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.306 -2.018 2.245 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.831 -3.057 1.579 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.612 -2.253 3.435 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -1.438 -3.852 4.049 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.036 -1.192 4.129 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.149 0.102 3.624 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.840 0.333 2.431 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -5.221 0.935 1.140 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.284 0.981 2.547 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -4.915 -0.082 3.273 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -5.702 2.113 3.244 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -6.069 3.247 2.538 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.579 4.657 3.379 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -6.016 3.250 1.148 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.594 2.107 0.456 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.430 -0.908 -0.911 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.429 -1.404 -0.022 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.633 -0.739 -1.566 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.808 -0.156 -2.633 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.893 -0.692 -0.363 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.850 -0.451 -1.284 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.123 0.200 -2.489 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.424 0.620 -2.776 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.454 0.406 -1.853 0.00 0.00 +0.063 A ATOM 32 C LIG 1 3.190 -0.259 -0.648 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.558 -1.817 1.636 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.515 -1.339 0.793 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.819 0.873 -2.195 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.217 1.031 -3.337 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.508 1.126 -1.058 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.889 1.449 -1.249 0.00 0.00 +0.369 C ATOM 39 C LIG 1 7.023 2.932 -1.575 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.617 1.239 -0.027 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 7.745 -0.061 0.340 0.00 0.00 +0.406 C ATOM 42 N LIG 1 8.443 -0.201 1.520 0.00 0.00 -0.263 N ATOM 43 C LIG 1 8.735 -1.532 2.043 0.00 0.00 +0.139 C ATOM 44 C LIG 1 10.008 -1.516 2.893 0.00 0.00 +0.179 C ATOM 45 O LIG 1 9.953 -0.600 3.996 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 9.093 0.529 3.783 0.00 0.00 +0.179 C ATOM 47 C LIG 1 8.939 0.925 2.312 0.00 0.00 +0.139 C ATOM 48 O LIG 1 7.297 -1.005 -0.298 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 49 ATOM 49 C LIG 1 -5.363 -1.560 1.020 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -5.896 -2.484 1.484 0.00 0.00 -0.196 NA ENDBRANCH 3 49 BRANCH 4 51 ATOM 51 C LIG 1 -6.432 -0.659 -1.563 0.00 0.00 +0.026 C BRANCH 51 52 ATOM 52 C LIG 1 -6.856 -0.324 -3.024 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -6.078 -1.135 -4.071 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -8.353 -0.677 -3.166 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -6.689 1.176 -3.324 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 13