REMARK Name = BDB007146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 0.142 -3.221 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.849 0.279 -2.272 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.768 0.333 -0.845 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.068 0.462 -0.351 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.340 0.524 1.026 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.263 0.463 1.915 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.048 0.351 1.450 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.916 0.485 -1.445 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.304 0.272 0.072 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.191 0.372 -2.615 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.825 0.357 -3.965 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.148 0.283 2.451 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.372 0.763 2.043 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.448 1.269 1.173 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -0.935 -0.161 3.574 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.525 0.789 2.928 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.435 1.960 3.911 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.786 0.779 2.081 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.324 -0.449 1.676 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.460 -0.505 0.863 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.103 0.663 0.415 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.549 1.888 0.813 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.408 1.947 1.626 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.351 0.564 -0.479 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -7.986 -0.154 -1.796 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.960 1.933 -0.857 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -9.453 -0.238 0.247 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.372 0.634 -1.355 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 5.138 -0.658 -1.133 0.00 0.00 -0.006 A ATOM 30 C LIG 1 6.532 -0.619 -0.925 0.00 0.00 +0.087 A ATOM 31 CL LIG 1 7.385 0.892 -0.959 0.00 0.00 -0.079 Cl ATOM 32 C LIG 1 7.256 -1.805 -0.710 0.00 0.00 +0.140 A ATOM 33 C LIG 1 6.618 -3.041 -0.757 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.245 -3.097 -0.967 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.513 -1.920 -1.149 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 O LIG 1 8.619 -1.803 -0.536 0.00 0.00 -0.476 OA BRANCH 36 37 ATOM 37 C LIG 1 8.982 -1.573 0.843 0.00 0.00 +0.278 C ATOM 38 C LIG 1 9.306 -2.903 1.510 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 10.230 -0.688 0.866 0.00 0.00 +0.346 C ATOM 40 O LIG 1 10.830 -0.368 1.883 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 10.627 -0.283 -0.366 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 10.011 -0.637 -1.046 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10