REMARK Name = BDB052131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 -1.231 -0.507 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.156 -1.634 -1.347 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.632 -2.829 -1.055 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.285 -3.174 -2.397 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.431 -1.820 -3.087 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.185 -1.068 -2.643 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.500 -1.904 0.475 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.664 -2.498 0.003 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.008 -3.624 1.249 0.00 0.00 -0.070 S ATOM 10 C LIG 1 3.161 -2.536 1.923 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.218 -1.376 1.146 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.110 -0.332 1.525 0.00 0.00 +0.009 A ATOM 13 C LIG 1 4.905 -0.524 2.675 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.829 -1.691 3.430 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.955 -2.714 3.067 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.360 -1.380 0.049 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.186 0.910 0.735 0.00 0.00 -0.016 A ATOM 18 C LIG 1 4.147 2.169 1.363 0.00 0.00 +0.010 A ATOM 19 C LIG 1 4.221 3.354 0.623 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.334 3.296 -0.763 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 4.410 4.751 -1.677 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 4.379 2.067 -1.411 0.00 0.00 +0.020 A ATOM 23 C LIG 1 4.309 0.885 -0.666 0.00 0.00 +0.010 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.828 0.138 -0.786 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -0.954 1.286 -0.226 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -0.870 1.326 1.308 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.143 2.369 1.791 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.315 3.547 0.832 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.968 3.843 0.071 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.425 2.650 -0.773 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.240 -0.338 -0.923 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.163 0.111 -0.185 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.161 -0.140 0.795 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.175 -0.498 -2.143 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.567 -0.526 -0.132 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -5.397 -1.178 1.239 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -6.310 -2.660 -1.125 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.568 -1.231 -0.976 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.503 -0.810 -1.909 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7