REMARK Name = BDB006181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.185 0.440 0.766 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.519 0.138 -0.445 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.221 0.586 -0.238 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.172 0.683 -0.825 0.00 0.00 +0.105 C ATOM 5 N LIG 1 -1.848 1.561 0.210 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -0.978 1.969 1.251 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.172 2.759 2.160 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.274 1.314 0.949 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.471 1.333 1.514 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.245 1.874 0.198 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.975 2.016 1.395 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.398 1.737 2.575 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.338 2.322 1.383 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.217 2.475 2.858 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.011 2.484 0.176 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.318 2.316 -1.019 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.953 2.004 -1.007 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -0.954 1.440 -2.157 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -1.166 0.829 -3.410 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.002 1.539 -4.606 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.622 2.876 -4.575 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.420 3.743 -6.046 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.405 3.511 -3.359 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.570 2.803 -2.165 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.872 -1.344 1.138 0.00 0.00 +0.145 A ATOM 26 C LIG 1 3.436 -0.013 1.273 0.00 0.00 +0.107 A ATOM 27 C LIG 1 4.214 0.913 1.993 0.00 0.00 +0.031 A ATOM 28 C LIG 1 5.457 0.546 2.503 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.921 -0.752 2.318 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.131 -1.692 1.649 0.00 0.00 +0.048 A BRANCH 25 32 ATOM 31 C LIG 1 3.443 -3.598 0.461 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.001 -2.252 0.593 0.00 0.00 -0.493 OA ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 2.248 -0.431 -1.642 0.00 0.00 +0.032 C ATOM 34 C LIG 1 1.516 -1.589 -2.309 0.00 0.00 +0.014 C ATOM 35 C LIG 1 2.590 0.664 -2.655 0.00 0.00 +0.014 C ENDBRANCH 2 33 BRANCH 4 36 ATOM 36 C LIG 1 -1.839 -0.716 -0.934 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 -2.535 -1.205 0.325 0.00 0.00 +0.218 C ATOM 38 N LIG 1 -1.777 -1.569 1.426 0.00 0.00 -0.297 N ATOM 39 C LIG 1 -0.574 -2.398 1.297 0.00 0.00 +0.136 C ATOM 40 C LIG 1 0.268 -2.385 2.577 0.00 0.00 +0.179 C ATOM 41 O LIG 1 -0.525 -2.757 3.714 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -1.601 -1.822 3.889 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -2.521 -1.823 2.667 0.00 0.00 +0.136 C ATOM 44 O LIG 1 -3.769 -1.216 0.355 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 7