REMARK Name = BDB019195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.590 -1.559 -0.057 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.935 -0.463 -0.672 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.669 -0.189 -0.135 0.00 0.00 +0.094 A ATOM 4 C LIG 1 3.137 -0.995 0.957 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.910 -0.482 1.236 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.726 -0.640 2.090 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.230 0.501 1.593 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -1.519 0.135 1.021 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -1.500 0.265 -0.444 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -1.358 -1.042 -1.221 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -2.476 -1.222 -2.042 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.636 -2.311 -2.875 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -1.615 -3.258 -2.885 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -0.477 -3.102 -2.078 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -1.749 -4.640 -3.901 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.370 -0.180 -1.883 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.272 -0.096 -2.328 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -0.343 -1.987 -1.240 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -0.352 1.260 -0.777 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -2.929 0.738 -0.938 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.588 1.698 -0.571 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.523 1.294 0.489 0.00 0.00 +0.135 C ATOM 23 N LIG 1 1.763 0.547 0.371 0.00 0.00 -0.262 N ATOM 24 C LIG 1 3.743 -2.073 1.583 0.00 0.00 +0.012 A ATOM 25 N LIG 1 2.771 0.762 -0.473 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 5.013 -2.324 1.021 0.00 0.00 +0.016 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -0.773 2.651 -1.235 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.240 3.633 -0.345 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.298 3.356 0.967 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.640 4.889 -0.802 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.197 6.088 0.303 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.584 5.187 -2.162 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.126 4.226 -3.062 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.725 2.967 -2.604 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 36 ATOM 35 O LIG 1 7.511 -1.331 -1.496 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 6.937 -1.899 -0.586 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 7.505 -2.939 0.050 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.372 -3.039 -0.398 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 8 39 ATOM 39 C LIG 1 -2.318 -0.917 1.620 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.609 -0.593 3.057 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.512 0.564 3.410 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.979 -0.847 3.637 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 5