REMARK Name = BDB017885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.501 -0.812 0.939 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.854 0.298 0.042 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.366 0.356 -0.860 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.220 -0.699 -0.566 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.420 -0.916 -1.226 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.801 -0.020 -2.239 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.947 1.074 -2.519 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.740 1.272 -1.832 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.658 -1.455 0.550 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.178 -2.460 0.996 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.073 1.592 0.846 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.004 2.203 1.524 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.179 3.365 2.281 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.444 3.932 2.381 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.675 5.355 3.318 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.527 3.345 1.734 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.344 2.182 0.979 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 4.118 -0.212 -2.992 0.00 0.00 +0.085 C ATOM 19 C LIG 1 5.311 -0.016 -2.048 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.180 -1.587 -3.668 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 4.229 0.769 -4.031 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.087 0.639 -4.470 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 -1.825 -2.751 1.794 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -1.415 -1.285 1.982 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -0.886 -0.987 3.380 0.00 0.00 -0.027 A ATOM 26 C LIG 1 0.163 -1.723 3.954 0.00 0.00 +0.007 A ATOM 27 C LIG 1 0.643 -1.415 5.230 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.081 -0.362 5.946 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 0.678 0.024 7.513 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -0.960 0.382 5.399 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.441 0.069 4.125 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -2.042 -0.165 -0.615 0.00 0.00 -0.339 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.384 0.397 -1.884 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -1.923 -0.495 -3.026 0.00 0.00 +0.171 C ATOM 35 C LIG 1 -2.995 -1.577 -3.052 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -4.221 -0.975 -2.610 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -3.903 0.315 -2.060 0.00 0.00 +0.194 C BRANCH 34 38 ATOM 38 O LIG 1 -1.920 0.267 -4.237 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -1.740 -0.347 -4.970 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8