REMARK Name = BDB008239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.236 -0.200 -0.478 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.482 0.875 -0.766 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.581 1.150 0.009 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.940 0.347 1.083 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.198 -0.804 1.353 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.924 -1.063 0.563 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.542 -1.675 2.481 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -1.464 -2.771 2.425 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.645 -3.451 3.660 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -2.522 -4.540 3.765 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -3.241 -4.992 2.668 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.089 -4.359 1.444 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.953 -3.052 4.806 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -0.087 -1.984 4.730 0.00 0.00 +0.112 A ATOM 15 C LIG 1 -2.216 -3.264 1.295 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.131 -2.667 -0.087 0.00 0.00 +0.044 C ATOM 17 N LIG 1 0.131 -1.294 3.603 0.00 0.00 -0.254 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 2.976 0.269 -2.192 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.366 -0.518 -1.232 0.00 0.00 -0.269 N ATOM 20 H LIG 1 2.901 -1.344 -0.985 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 2.666 1.400 -2.543 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.151 -0.496 -2.852 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.057 0.422 -3.669 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 5.659 -0.544 -0.901 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.875 -1.335 -1.851 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.524 -1.936 -2.364 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 -1.382 2.270 -0.226 0.00 0.00 -0.265 N ATOM 28 H LIG 1 -2.121 2.482 0.436 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 -1.288 3.146 -1.284 0.00 0.00 +0.268 C ATOM 30 O LIG 1 -0.552 3.091 -2.259 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.269 4.277 -1.173 0.00 0.00 +0.126 A ATOM 32 N LIG 1 -3.115 4.237 -0.100 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 -4.000 5.260 -0.001 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -4.083 6.307 -0.910 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -5.237 7.560 -0.705 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -3.209 6.320 -1.992 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -2.283 5.287 -2.131 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6