REMARK Name = BDB042004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.262 1.502 -0.531 0.00 0.00 +0.122 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.565 0.805 -0.859 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.784 0.295 -2.157 0.00 0.00 +0.129 A ATOM 4 F LIG 1 0.823 0.416 -3.086 0.00 0.00 -0.205 F ATOM 5 C LIG 1 2.972 -0.334 -2.513 0.00 0.00 +0.052 A ATOM 6 C LIG 1 3.937 -0.437 -1.534 0.00 0.00 +0.044 A ATOM 7 C LIG 1 5.276 -1.026 -1.618 0.00 0.00 +0.248 C ATOM 8 N LIG 1 5.846 -0.911 -0.361 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.986 -0.197 0.577 0.00 0.00 +0.144 C ATOM 10 O LIG 1 5.776 -1.486 -2.627 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.765 0.063 -0.244 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.584 0.693 0.108 0.00 0.00 +0.013 A BRANCH 8 13 ATOM 13 C LIG 1 7.252 -1.216 -0.110 0.00 0.00 +0.163 C ATOM 14 C LIG 1 7.568 -1.689 1.319 0.00 0.00 +0.240 C ATOM 15 O LIG 1 6.732 -2.131 2.104 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 8.893 -1.629 1.688 0.00 0.00 -0.255 N ATOM 17 H LIG 1 9.096 -1.938 2.630 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 9.895 -0.923 1.074 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.980 -0.759 1.623 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.601 -0.401 -0.311 0.00 0.00 +0.098 C ATOM 21 C LIG 1 8.137 -0.018 -0.455 0.00 0.00 +0.041 C ENDBRANCH 8 13 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 C LIG 1 -1.696 1.783 2.667 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -1.434 1.953 1.162 0.00 0.00 +0.068 C ATOM 24 N LIG 1 -0.345 1.039 0.732 0.00 0.00 -0.293 NA ATOM 25 C LIG 1 -0.873 -0.340 0.614 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -2.194 -0.481 -0.178 0.00 0.00 +0.100 C ATOM 27 N LIG 1 -3.269 0.405 0.333 0.00 0.00 -0.289 NA ATOM 28 C LIG 1 -2.751 1.794 0.347 0.00 0.00 +0.104 C BRANCH 27 29 ATOM 29 C LIG 1 -4.506 0.294 -0.500 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.045 -1.139 -0.610 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.213 -1.956 0.522 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.718 -3.251 0.401 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.069 -3.748 -0.852 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.917 -2.951 -1.984 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.412 -1.655 -1.865 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.637 1.228 -0.044 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.002 1.343 1.309 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.043 2.188 1.699 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.739 2.923 0.743 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.398 2.815 -0.603 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.356 1.972 -0.996 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 27 29 ENDBRANCH 1 24 TORSDOF 6