REMARK Name = BDB028899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.918 -0.983 -0.352 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -2.206 0.161 0.108 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.863 -0.094 -0.040 0.00 0.00 +0.149 A ATOM 4 N LIG 1 0.173 0.706 0.291 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.181 1.839 0.828 0.00 0.00 +0.111 A ATOM 6 N LIG 1 -1.504 2.232 1.064 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -1.817 3.521 1.660 0.00 0.00 +0.153 C ATOM 8 C LIG 1 0.922 2.792 1.229 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -0.723 -1.331 -0.609 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -2.596 1.434 0.673 0.00 0.00 +0.264 A ATOM 11 O LIG 1 -3.770 1.785 0.773 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -1.965 -1.893 -0.787 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 -6.580 -0.612 -1.129 0.00 0.00 +0.163 A ATOM 14 C LIG 1 -7.081 -1.807 -0.597 0.00 0.00 +0.171 A ATOM 15 C LIG 1 -6.227 -2.709 0.033 0.00 0.00 +0.082 A ATOM 16 C LIG 1 -4.858 -2.443 0.121 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -4.343 -1.258 -0.419 0.00 0.00 -0.011 A ATOM 18 C LIG 1 -5.211 -0.344 -1.040 0.00 0.00 +0.058 A BRANCH 15 19 ATOM 19 C LIG 1 -6.734 -3.960 0.618 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.261 -3.996 1.721 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.532 -5.080 -0.141 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.331 -4.997 -1.129 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.019 -5.910 0.170 0.00 0.00 +0.145 HD ENDBRANCH 15 19 BRANCH 13 25 ATOM 24 C LIG 1 -7.080 1.481 -2.140 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -7.521 0.194 -1.724 0.00 0.00 -0.491 OA ENDBRANCH 13 25 BRANCH 14 26 ATOM 26 O LIG 1 -8.418 -2.083 -0.727 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.809 -1.282 -1.130 0.00 0.00 +0.292 HD ENDBRANCH 14 26 ENDBRANCH 1 17 BRANCH 9 28 ATOM 28 C LIG 1 0.556 -1.961 -0.923 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 1.268 -1.219 -2.038 0.00 0.00 +0.237 C ATOM 30 N LIG 1 2.532 -0.721 -1.858 0.00 0.00 -0.283 N ATOM 31 H LIG 1 2.716 0.035 -2.510 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 0.703 -0.953 -3.105 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 3.523 -0.988 -0.891 0.00 0.00 +0.057 A ATOM 34 C LIG 1 3.836 -2.241 -0.366 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 3.163 -3.730 -0.921 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 4.863 -2.303 0.563 0.00 0.00 +0.134 A ATOM 37 N LIG 1 5.594 -1.236 0.974 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 5.341 -0.030 0.427 0.00 0.00 +0.123 A ATOM 39 C LIG 1 4.310 0.110 -0.505 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 6.089 1.061 0.847 0.00 0.00 -0.311 N ATOM 41 C LIG 1 7.073 0.810 1.914 0.00 0.00 +0.134 C ATOM 42 C LIG 1 7.710 2.144 2.339 0.00 0.00 +0.178 C ATOM 43 O LIG 1 8.409 2.816 1.280 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 7.969 2.427 -0.029 0.00 0.00 +0.178 C ATOM 45 C LIG 1 6.466 2.111 -0.117 0.00 0.00 +0.134 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8