REMARK Name = BDB052157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.600 -1.300 -0.675 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 3.558 -1.356 -2.329 0.00 0.00 -0.294 N ATOM 3 C LIG 1 2.729 -2.015 -1.428 0.00 0.00 +0.221 C ATOM 4 O LIG 1 2.837 -3.239 -1.256 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 4.472 -2.173 -3.116 0.00 0.00 +0.077 C ATOM 6 C LIG 1 3.942 -3.113 -4.171 0.00 0.00 +0.024 C ATOM 7 C LIG 1 4.753 -1.922 -4.577 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 3.725 0.099 -2.462 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 6.983 0.569 -0.487 0.00 0.00 -0.047 A ATOM 10 C LIG 1 5.742 0.082 -0.925 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.088 0.621 -2.051 0.00 0.00 -0.012 A ATOM 12 C LIG 1 5.702 1.699 -2.711 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 4.965 2.493 -4.059 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 6.940 2.189 -2.283 0.00 0.00 +0.020 A ATOM 15 C LIG 1 7.580 1.625 -1.179 0.00 0.00 +0.005 A BRANCH 9 16 ATOM 16 C LIG 1 7.651 -0.025 0.730 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 7.516 0.847 1.981 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 6.080 0.921 2.500 0.00 0.00 +0.160 C BRANCH 18 20 ATOM 19 C LIG 1 6.126 2.968 3.717 0.00 0.00 +0.193 C ATOM 20 O LIG 1 6.015 1.552 3.781 0.00 0.00 -0.383 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.573 -0.727 -1.671 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 -0.750 -0.363 -1.039 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -1.645 -1.363 -0.642 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.868 -1.028 -0.057 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.218 0.313 0.142 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.324 1.314 -0.256 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -1.100 0.979 -0.840 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 -4.557 0.668 0.740 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -5.658 0.659 -0.324 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 -7.021 1.042 0.246 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 -7.378 0.111 1.277 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.737 -0.076 1.328 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -9.310 -1.169 0.663 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -8.351 -2.263 -0.273 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -10.689 -1.397 0.735 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -11.511 -0.549 1.489 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -12.993 -0.784 1.543 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -10.934 0.540 2.159 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -9.555 0.767 2.091 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -8.907 2.102 2.978 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 2.026 -0.319 0.427 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 3.063 -0.852 1.310 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 3.124 -0.273 2.149 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 2.794 -1.783 1.636 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17