REMARK Name = BDB010005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.861 -0.219 0.082 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.514 0.100 0.108 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.188 -1.002 -0.330 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.793 -1.931 -0.628 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.552 -3.148 -1.133 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.755 -3.369 -1.333 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.779 -2.526 -1.062 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.527 -1.312 -0.540 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.042 -1.448 -0.362 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.172 1.438 3.432 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.570 1.498 2.059 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.536 0.621 1.701 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -2.946 0.693 0.433 0.00 0.00 +0.059 A ATOM 14 C LIG 1 -3.428 1.624 -0.495 0.00 0.00 +0.131 A ATOM 15 C LIG 1 -4.427 2.529 -0.134 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -4.995 2.465 1.139 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 -2.841 1.695 -1.732 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.742 1.329 -2.794 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 -3.417 -0.071 -3.314 0.00 0.00 +0.196 C BRANCH 19 20 ATOM 20 O LIG 1 -4.023 -1.073 -2.504 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 -3.424 -1.244 -1.746 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 22 ATOM 22 C LIG 1 1.152 -4.699 -1.917 0.00 0.00 +0.375 C ATOM 23 O LIG 1 2.286 -5.076 -2.167 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 0.102 -5.515 -2.166 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 0.507 -6.324 -2.538 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 2.556 -0.430 -0.219 0.00 0.00 -0.324 N ATOM 27 H LIG 1 2.429 -0.116 0.738 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.933 -0.868 -0.471 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.855 -0.137 0.513 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.309 -0.493 -1.884 0.00 0.00 +0.009 C ATOM 31 C LIG 1 4.199 -1.490 -3.013 0.00 0.00 +0.005 C ATOM 32 C LIG 1 5.553 -1.063 -2.524 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.040 1.412 0.421 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.739 1.477 1.763 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.281 0.782 2.893 0.00 0.00 +0.007 A ATOM 36 C LIG 1 0.951 0.888 4.115 0.00 0.00 +0.020 A ATOM 37 C LIG 1 2.075 1.702 4.223 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 2.899 1.828 5.727 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 2.533 2.416 3.121 0.00 0.00 +0.020 A ATOM 40 C LIG 1 1.863 2.311 1.899 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12