REMARK Name = BDB043529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.003 0.114 0.616 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.169 -0.800 0.443 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.530 -0.087 0.205 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.488 1.322 0.795 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.379 2.173 0.139 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.281 3.474 0.969 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.032 1.442 0.217 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.006 2.041 -0.081 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.941 -1.842 -0.651 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.122 -3.206 -0.360 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.945 -4.178 -1.348 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.591 -3.796 -2.639 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.376 -4.992 -3.856 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.416 -2.451 -2.950 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.594 -1.478 -1.963 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.703 -0.902 0.742 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.548 -1.573 -0.159 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.612 -2.345 0.308 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.631 -3.160 -0.814 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.853 -2.464 1.673 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.020 -1.809 2.579 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.951 -1.036 2.118 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.329 -0.427 1.075 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 0.629 -0.801 3.504 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.196 -1.440 2.239 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.149 -0.980 -0.096 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 3.929 -0.978 0.136 0.00 0.00 -0.024 S ATOM 28 O LIG 1 4.210 -1.078 1.556 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.431 -2.013 -0.754 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.618 0.618 -0.462 0.00 0.00 +0.080 C ATOM 31 C LIG 1 4.372 1.735 0.559 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.034 0.998 -1.826 0.00 0.00 +0.035 C ATOM 33 C LIG 1 6.143 0.437 -0.611 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.709 2.470 -1.347 0.00 0.00 +0.093 C BRANCH 34 35 ATOM 35 C LIG 1 -0.986 3.605 -1.991 0.00 0.00 +0.150 A ATOM 36 N LIG 1 0.369 3.794 -1.974 0.00 0.00 -0.243 N ATOM 37 H LIG 1 1.089 3.267 -1.486 0.00 0.00 +0.192 HD ATOM 38 N LIG 1 0.691 4.881 -2.683 0.00 0.00 -0.047 NA ATOM 39 N LIG 1 -0.464 5.356 -3.129 0.00 0.00 -0.023 NA ATOM 40 N LIG 1 -1.513 4.575 -2.710 0.00 0.00 -0.114 NA ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9