REMARK Name = BDB015811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.529 0.175 0.245 0.00 0.00 +0.081 A ATOM 2 N LIG 1 1.918 -1.015 0.069 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.633 -1.095 0.437 0.00 0.00 +0.326 A ATOM 4 O LIG 1 0.032 -2.331 0.214 0.00 0.00 -0.422 OA ATOM 5 C LIG 1 -1.334 -2.358 0.378 0.00 0.00 +0.155 A ATOM 6 C LIG 1 -2.200 -2.009 -0.669 0.00 0.00 +0.125 A ATOM 7 CL LIG 1 -1.562 -1.625 -2.230 0.00 0.00 -0.076 Cl ATOM 8 C LIG 1 -3.581 -2.011 -0.431 0.00 0.00 +0.144 A ATOM 9 O LIG 1 -4.511 -1.683 -1.387 0.00 0.00 -0.486 OA ATOM 10 C LIG 1 -4.613 -0.265 -1.607 0.00 0.00 +0.256 C ATOM 11 C LIG 1 -5.446 0.374 -0.528 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -5.124 1.448 0.214 0.00 0.00 -0.026 C ATOM 13 C LIG 1 -3.883 2.288 0.078 0.00 0.00 +0.051 C ATOM 14 C LIG 1 -2.761 1.796 0.981 0.00 0.00 +0.192 C ATOM 15 S LIG 1 -1.292 2.792 0.739 0.00 0.00 +0.045 S ATOM 16 N LIG 1 -0.185 2.065 1.776 0.00 0.00 -0.204 N ATOM 17 H LIG 1 0.322 2.781 2.294 0.00 0.00 +0.175 HD ATOM 18 C LIG 1 0.590 1.032 1.200 0.00 0.00 +0.145 A ATOM 19 O LIG 1 -0.819 2.666 -0.622 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 -1.538 4.097 1.317 0.00 0.00 -0.155 OA ATOM 21 C LIG 1 -4.085 -2.439 0.802 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -3.209 -2.817 1.817 0.00 0.00 +0.048 A ATOM 23 CL LIG 1 -3.834 -3.327 3.337 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -1.834 -2.779 1.614 0.00 0.00 +0.068 A ATOM 25 N LIG 1 -0.072 -0.111 1.014 0.00 0.00 -0.178 NA ATOM 26 C LIG 1 1.892 1.250 0.827 0.00 0.00 +0.073 A ENDROOT BRANCH 1 33 ATOM 27 C LIG 1 6.863 -1.995 -0.251 0.00 0.00 +0.152 C ATOM 28 N LIG 1 6.076 -0.788 -0.450 0.00 0.00 -0.318 N ATOM 29 C LIG 1 6.680 0.333 -1.011 0.00 0.00 +0.251 A ATOM 30 O LIG 1 7.857 0.411 -1.349 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 5.794 1.509 -1.203 0.00 0.00 +0.071 A ATOM 32 C LIG 1 4.510 1.464 -0.823 0.00 0.00 +0.017 A ATOM 33 C LIG 1 3.940 0.274 -0.207 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.742 -0.800 -0.066 0.00 0.00 +0.098 A ENDBRANCH 1 33 TORSDOF 1