REMARK Name = BDB056098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.199 1.643 -0.269 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.442 0.147 -0.004 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.071 -0.141 1.343 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.241 -0.874 1.155 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.041 -1.291 2.197 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.630 -0.946 3.484 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.453 -0.208 3.700 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.580 -1.434 4.835 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.441 -1.106 -0.194 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.205 -1.629 -0.598 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.661 0.202 2.622 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.426 -0.552 -0.968 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.344 -0.670 -2.180 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.004 -0.400 -0.172 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.563 0.454 -1.331 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.249 1.704 -1.388 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.378 2.509 -1.276 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.170 -1.906 -0.272 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.489 -2.636 0.885 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.643 -1.982 2.048 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.658 -4.021 0.850 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.051 -4.893 2.281 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.511 -4.708 -0.352 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.191 -4.004 -1.512 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.022 -2.617 -1.473 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.040 0.800 -1.060 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.917 -0.233 -1.306 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.565 -1.132 -1.610 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.390 1.900 -0.634 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.334 -0.124 -1.015 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.617 -0.409 0.459 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.106 -0.266 0.780 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.834 -1.259 0.049 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.733 -2.081 0.573 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.395 -0.458 2.273 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.082 -1.804 2.639 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.251 -1.881 3.595 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.351 2.672 -0.316 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.511 1.927 -1.504 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.316 2.895 -1.521 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.626 2.834 -2.889 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.909 4.320 -1.362 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10