REMARK Name = BDB052015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.965 0.955 -0.426 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.148 -0.341 -0.888 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.637 -0.981 -1.411 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.140 0.482 -0.958 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.657 1.422 -0.495 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.355 -1.159 -1.052 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -3.692 -2.211 -0.152 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -4.878 -2.950 -0.390 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -5.242 -3.993 0.478 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -4.457 -4.317 1.583 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -3.296 -3.600 1.837 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.692 -2.635 -1.489 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.357 -1.598 -2.356 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.919 -2.561 0.983 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -4.197 -0.864 -2.138 0.00 0.00 +0.010 A ENDBRANCH 2 6 BRANCH 1 19 ATOM 16 C LIG 1 -5.017 3.626 0.945 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -4.004 4.073 0.098 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -3.012 3.187 -0.339 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.021 1.842 0.053 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.030 1.404 0.917 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -5.022 2.290 1.352 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 -6.070 5.752 1.072 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -6.043 4.380 1.443 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 4 24 ATOM 24 C LIG 1 1.620 0.640 -1.143 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.263 -0.215 -0.197 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.629 -0.241 -0.206 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.200 -1.133 0.704 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.593 -1.272 0.811 0.00 0.00 -0.005 A ATOM 29 C LIG 1 6.166 -2.244 1.804 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.427 -0.497 -0.012 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.854 0.397 -0.920 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.462 0.525 -1.017 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.773 -0.691 0.156 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.652 0.082 -0.665 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 10.085 -0.289 -0.320 0.00 0.00 +0.343 C ATOM 36 O LIG 1 11.066 0.202 -0.859 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.178 -1.227 0.655 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.275 -1.483 0.947 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10