REMARK Name = BDB065017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.066 2.308 2.617 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -6.331 1.804 2.246 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -6.381 0.895 1.193 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -5.215 0.493 0.526 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -3.948 0.983 0.873 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -3.906 1.899 1.937 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.803 0.564 0.204 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -2.898 0.097 -1.196 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -1.595 0.336 -1.980 0.00 0.00 +0.126 C ATOM 10 N LIG 1 -0.420 -0.228 -1.309 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.549 -0.881 -2.064 0.00 0.00 +0.218 C ATOM 12 O LIG 1 0.443 -1.007 -3.282 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 -0.419 -0.144 0.156 0.00 0.00 +0.126 C ATOM 14 C LIG 1 -1.457 0.844 0.723 0.00 0.00 +0.124 C BRANCH 11 15 ATOM 15 C LIG 1 1.724 -1.460 -1.290 0.00 0.00 +0.124 C BRANCH 15 16 ATOM 16 C LIG 1 2.796 -2.069 -2.192 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 O LIG 1 3.588 -1.111 -2.895 0.00 0.00 -0.377 OA BRANCH 17 18 ATOM 18 C LIG 1 4.464 -0.298 -2.119 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 5.657 -1.058 -1.540 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 6.508 -0.129 -0.868 0.00 0.00 -0.375 OA BRANCH 20 21 ATOM 21 C LIG 1 7.610 -0.747 -0.206 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 8.743 -1.110 -1.166 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 O LIG 1 9.852 -1.586 -0.405 0.00 0.00 -0.376 OA BRANCH 23 24 ATOM 24 C LIG 1 10.961 -2.003 -1.213 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 C LIG 1 11.820 -0.813 -1.657 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 N LIG 1 12.339 -0.067 -0.524 0.00 0.00 -0.312 N ATOM 27 H LIG 1 11.676 0.513 -0.023 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 13.453 -0.503 0.163 0.00 0.00 +0.230 C ATOM 29 O LIG 1 14.141 -1.454 -0.207 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 13.769 0.312 1.436 0.00 0.00 +0.140 C ATOM 31 N LIG 1 14.852 -0.352 2.209 0.00 0.00 -0.306 NA ATOM 32 H LIG 1 15.173 -1.145 1.637 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 15.950 0.611 2.337 0.00 0.00 +0.081 C ATOM 34 C LIG 1 15.778 1.578 1.186 0.00 0.00 +0.017 C ATOM 35 C LIG 1 14.271 1.709 1.088 0.00 0.00 +0.029 C ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 36 ATOM 36 N LIG 1 -7.460 2.229 2.962 0.00 0.00 -0.281 N ATOM 37 H LIG 1 -7.265 2.931 3.663 0.00 0.00 +0.155 HD BRANCH 36 38 ATOM 38 C LIG 1 -8.819 1.960 2.890 0.00 0.00 +0.221 A ATOM 39 N LIG 1 -9.315 1.061 2.028 0.00 0.00 -0.198 NA ATOM 40 C LIG 1 -10.651 0.856 1.982 0.00 0.00 +0.147 A ATOM 41 C LIG 1 -11.508 1.542 2.830 0.00 0.00 +0.099 A ATOM 42 CL LIG 1 -13.212 1.324 2.846 0.00 0.00 -0.078 Cl ATOM 43 C LIG 1 -10.915 2.434 3.690 0.00 0.00 +0.137 A ATOM 44 N LIG 1 -9.587 2.661 3.739 0.00 0.00 -0.221 NA BRANCH 40 45 ATOM 45 N LIG 1 -11.183 -0.093 1.070 0.00 0.00 -0.298 N ATOM 46 H LIG 1 -12.008 0.312 0.605 0.00 0.00 +0.154 HD BRANCH 45 47 ATOM 47 C LIG 1 -10.459 -0.981 0.241 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -10.826 -1.178 -1.106 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -10.091 -2.080 -1.899 0.00 0.00 +0.013 A ATOM 50 C LIG 1 -9.012 -2.786 -1.369 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -8.652 -2.599 -0.041 0.00 0.00 +0.002 A ATOM 52 C LIG 1 -9.372 -1.706 0.754 0.00 0.00 +0.024 A BRANCH 48 53 ATOM 53 P LIG 1 -12.170 -0.279 -1.829 0.00 0.00 +0.112 P ATOM 54 O LIG 1 -12.957 0.583 -0.867 0.00 0.00 -0.317 OA ATOM 55 C LIG 1 -13.277 -1.416 -2.671 0.00 0.00 +0.086 C ATOM 56 C LIG 1 -11.533 0.741 -3.166 0.00 0.00 +0.086 C ENDBRANCH 48 53 ENDBRANCH 45 47 ENDBRANCH 40 45 ENDBRANCH 36 38 ENDBRANCH 2 36 BRANCH 1 58 ATOM 57 C LIG 1 -3.850 3.793 4.045 0.00 0.00 +0.277 C ATOM 58 O LIG 1 -5.087 3.204 3.667 0.00 0.00 -0.493 OA ENDBRANCH 1 58 TORSDOF 20