REMARK Name = BDB028942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.126 -0.113 -1.724 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.392 -1.383 -1.291 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.373 -1.307 -0.328 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.817 -2.532 0.301 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.189 -3.669 -0.223 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.205 -3.584 -1.200 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.559 -4.953 0.331 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.638 -2.560 1.213 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.722 0.059 -0.170 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.766 -2.491 -1.753 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.923 0.778 -1.043 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.707 0.675 0.695 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.058 0.318 0.606 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -6.453 -0.569 -0.324 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -7.003 0.896 1.454 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -8.669 0.459 1.315 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -6.606 1.846 2.402 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -5.258 2.208 2.499 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -4.310 1.625 1.645 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.793 3.175 3.519 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.073 3.069 4.703 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -3.999 4.190 3.058 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -3.935 4.419 2.076 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -3.776 4.915 3.728 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.536 2.454 3.204 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -8.393 2.005 3.079 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.171 0.229 -2.761 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.830 -0.884 -1.948 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.215 -1.702 -1.976 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.237 0.340 -2.211 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.754 1.443 -2.045 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.416 -0.408 -0.949 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.755 -1.665 -0.602 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.818 -2.636 -0.701 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.523 -2.422 -1.135 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.433 -3.754 -1.216 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.153 -1.125 -1.495 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.124 -0.122 -1.409 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 7.593 0.697 -1.887 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.781 0.201 -0.687 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.367 0.624 -0.869 0.00 0.00 -0.308 N ATOM 42 C LIG 1 4.936 1.727 0.021 0.00 0.00 +0.135 C ATOM 43 C LIG 1 6.077 2.731 0.240 0.00 0.00 +0.179 C ATOM 44 O LIG 1 7.275 2.162 0.786 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.345 0.737 0.646 0.00 0.00 +0.182 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7