REMARK Name = BDB041657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.001 2.329 1.026 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.356 2.149 0.694 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.872 0.999 0.128 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.272 1.114 0.251 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.613 2.264 0.840 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -4.316 0.128 -0.123 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.011 -0.091 -0.400 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.413 0.456 -0.616 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.455 2.980 0.914 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.881 1.306 0.596 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.976 1.102 1.131 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.126 -1.271 0.561 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -1.491 -2.529 0.036 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.590 -3.661 0.850 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.312 -3.536 2.214 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.943 -2.304 2.753 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.848 -1.181 1.933 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -1.951 -4.941 0.385 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -1.991 -5.674 1.087 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.283 -5.321 -0.911 0.00 0.00 +0.250 C ATOM 21 O LIG 1 -2.308 -4.575 -1.889 0.00 0.00 -0.273 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.611 -6.808 -1.065 0.00 0.00 +0.256 C ATOM 23 CL LIG 1 -3.906 -7.258 0.068 0.00 0.00 -0.094 Cl ATOM 24 CL LIG 1 -1.147 -7.761 -0.737 0.00 0.00 -0.094 Cl ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 -2.528 4.392 1.056 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -1.522 5.219 0.543 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -1.622 6.606 0.674 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.732 7.173 1.298 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.754 6.355 1.779 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.660 4.968 1.649 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 1.381 -0.605 -0.909 0.00 0.00 -0.299 N ATOM 32 H LIG 1 1.635 -1.183 -0.115 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.338 -0.437 -1.885 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.345 0.501 -2.672 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.414 -1.466 -1.935 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.657 -1.106 -2.470 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.705 -2.039 -2.541 0.00 0.00 +0.056 A ATOM 38 C LIG 1 5.477 -3.348 -2.088 0.00 0.00 +0.012 A ATOM 39 C LIG 1 4.234 -3.715 -1.568 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.202 -2.778 -1.492 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 7.037 -1.651 -3.134 0.00 0.00 +0.417 C ATOM 42 F LIG 1 7.075 -1.831 -4.483 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.360 -0.346 -2.919 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.075 -2.377 -2.631 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 1.603 4.084 1.817 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.450 3.147 2.160 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8