REMARK Name = BDB041947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.505 0.269 0.012 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.949 0.452 1.270 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.497 0.792 2.300 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.523 0.133 1.153 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -1.282 -0.311 -0.146 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.007 -0.693 -0.537 0.00 0.00 +0.031 A ATOM 7 C LIG 1 1.044 -0.601 0.389 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.742 -0.170 1.710 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.738 -0.105 2.610 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.535 0.210 2.108 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -2.557 -0.325 -0.920 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -8.981 -0.005 0.569 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -7.771 0.108 0.392 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -6.931 -0.965 0.551 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -7.364 -1.827 0.850 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.590 -1.040 0.249 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -5.004 -2.121 0.289 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -4.940 0.258 -0.256 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -5.679 1.478 0.292 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -7.147 1.394 -0.097 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 N LIG 1 2.351 -1.019 0.103 0.00 0.00 -0.342 N ATOM 22 H LIG 1 2.994 -0.711 0.833 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 2.908 -0.928 -1.241 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 3.138 0.516 -1.688 0.00 0.00 +0.019 C BRANCH 24 25 ATOM 25 C LIG 1 4.105 1.340 -0.828 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 5.558 0.850 -0.849 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 5.923 -0.011 0.366 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 7.374 -0.480 0.322 0.00 0.00 +0.156 C BRANCH 28 29 ATOM 29 O LIG 1 8.265 0.626 0.351 0.00 0.00 -0.395 OA ATOM 30 H LIG 1 8.109 1.105 1.183 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 7 21 TORSDOF 9