REMARK Name = BDB005291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -0.327 1.290 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.171 0.450 0.179 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.188 0.451 0.153 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.296 1.057 -0.605 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.463 0.421 0.086 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -3.055 -0.265 1.272 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.761 -0.713 2.161 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.614 -0.277 1.216 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.573 -0.743 1.940 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.699 1.117 0.086 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.681 0.842 -0.881 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.529 -0.241 -1.913 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.859 1.608 -0.887 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.076 2.592 0.076 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.115 2.825 1.050 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.375 4.051 2.229 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.930 2.096 1.063 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.272 0.877 -2.114 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.041 -0.343 -2.793 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.792 -1.655 -2.093 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.010 -0.348 -4.203 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.231 0.816 -4.929 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.186 0.781 -6.648 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.489 2.010 -4.275 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.513 2.038 -2.883 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.578 -1.740 1.313 0.00 0.00 +0.230 A ATOM 27 C LIG 1 1.863 -0.636 1.733 0.00 0.00 +0.097 A ATOM 28 C LIG 1 2.510 0.129 2.668 0.00 0.00 +0.131 A ATOM 29 N LIG 1 3.761 -0.116 3.112 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 4.381 -1.208 2.635 0.00 0.00 +0.221 A ATOM 31 N LIG 1 3.827 -2.034 1.734 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 5.661 -1.511 3.108 0.00 0.00 -0.295 N ATOM 33 C LIG 1 6.603 -0.557 3.614 0.00 0.00 +0.141 C ATOM 34 C LIG 1 7.687 -1.628 3.366 0.00 0.00 +0.149 C ATOM 35 C LIG 1 6.660 -2.232 2.382 0.00 0.00 +0.141 C BRANCH 34 36 ATOM 36 O LIG 1 8.941 -1.177 2.810 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 9.433 -1.995 2.621 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 30 32 BRANCH 26 39 ATOM 38 C LIG 1 2.716 -3.761 0.125 0.00 0.00 +0.279 C ATOM 39 O LIG 1 1.992 -2.555 0.360 0.00 0.00 -0.479 OA ENDBRANCH 26 39 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 1.025 1.188 -0.742 0.00 0.00 +0.083 C ATOM 41 C LIG 1 2.155 0.372 -1.374 0.00 0.00 +0.030 C ATOM 42 C LIG 1 1.549 2.484 -0.118 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7