REMARK Name = BDB052701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.185 0.131 0.216 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.275 -1.268 -0.540 0.00 0.00 -0.014 A ATOM 3 C LIG 1 -4.420 -1.974 0.317 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.103 -1.543 0.576 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.274 -2.359 1.534 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -2.619 -0.359 -0.032 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -3.482 0.340 -0.892 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -4.785 -0.106 -1.141 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 -7.790 -1.017 -0.410 0.00 0.00 +0.128 A ATOM 10 C LIG 1 -6.645 -1.745 -0.807 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -6.823 -2.967 -1.484 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -8.098 -3.457 -1.764 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -9.218 -2.732 -1.372 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -9.066 -1.518 -0.698 0.00 0.00 +0.046 A BRANCH 9 15 ATOM 15 O LIG 1 -7.556 0.158 0.260 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.680 0.924 0.686 0.00 0.00 +0.257 C BRANCH 16 17 ATOM 17 C LIG 1 -8.167 2.158 1.428 0.00 0.00 +0.200 C BRANCH 17 19 ATOM 18 C LIG 1 -9.720 3.880 0.918 0.00 0.00 +0.194 C ATOM 19 O LIG 1 -9.235 2.978 1.904 0.00 0.00 -0.380 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 C LIG 1 -0.222 -0.531 -0.801 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 1.250 -0.321 -0.523 0.00 0.00 -0.047 A ATOM 22 C LIG 1 2.078 0.248 -1.498 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.439 0.436 -1.248 0.00 0.00 +0.046 A ATOM 24 C LIG 1 4.001 0.051 -0.030 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.188 -0.534 0.938 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.823 -0.724 0.690 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 O LIG 1 5.341 0.296 0.082 0.00 0.00 -0.489 OA BRANCH 27 28 ATOM 28 C LIG 1 5.975 -0.077 1.308 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 C LIG 1 7.456 0.289 1.220 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 O LIG 1 8.112 -0.654 0.354 0.00 0.00 -0.486 OA BRANCH 30 31 ATOM 31 C LIG 1 9.412 -0.278 0.122 0.00 0.00 +0.157 A ATOM 32 C LIG 1 9.731 0.508 -0.991 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 8.516 1.062 -2.087 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 11.060 0.862 -1.247 0.00 0.00 +0.027 A ATOM 35 C LIG 1 12.088 0.427 -0.402 0.00 0.00 -0.047 A ATOM 36 C LIG 1 13.517 0.776 -0.699 0.00 0.00 +0.044 C ATOM 37 C LIG 1 11.770 -0.397 0.685 0.00 0.00 +0.027 A ATOM 38 C LIG 1 10.442 -0.752 0.943 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 10.123 -1.791 2.287 0.00 0.00 -0.080 Cl ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 -1.031 1.678 0.332 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 N LIG 1 -0.757 2.429 -0.896 0.00 0.00 -0.329 NA ATOM 42 H LIG 1 0.233 2.333 -1.126 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -1.262 2.030 -1.682 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 15