REMARK Name = BDB039145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.968 2.753 -3.950 0.00 0.00 +0.129 C ATOM 2 N LIG 1 6.123 1.631 -3.627 0.00 0.00 -0.302 N ATOM 3 H LIG 1 6.601 0.806 -3.297 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 4.929 1.851 -2.982 0.00 0.00 +0.302 C ATOM 5 N LIG 1 4.225 0.697 -2.673 0.00 0.00 -0.281 N ATOM 6 C LIG 1 2.958 0.888 -1.968 0.00 0.00 +0.147 C ATOM 7 C LIG 1 2.360 -0.379 -1.409 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.896 -1.653 -1.711 0.00 0.00 -0.039 A ATOM 9 C LIG 1 2.324 -2.814 -1.174 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.196 -2.761 -0.350 0.00 0.00 +0.028 A ATOM 11 C LIG 1 0.659 -1.497 -0.073 0.00 0.00 +0.069 A ATOM 12 N LIG 1 -0.424 -1.066 0.679 0.00 0.00 -0.324 N ATOM 13 C LIG 1 -0.477 0.314 0.582 0.00 0.00 +0.114 A ATOM 14 N LIG 1 0.506 0.761 -0.175 0.00 0.00 -0.232 NA ATOM 15 C LIG 1 4.132 -1.760 -2.569 0.00 0.00 +0.054 C ATOM 16 C LIG 1 1.217 -0.332 -0.585 0.00 0.00 +0.094 A ATOM 17 C LIG 1 4.318 -0.533 -3.457 0.00 0.00 +0.114 C ATOM 18 O LIG 1 4.539 2.979 -2.696 0.00 0.00 -0.253 OA ENDROOT BRANCH 13 19 ATOM 19 C LIG 1 -1.491 1.224 1.224 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -2.252 2.035 0.153 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -1.668 3.432 -0.052 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.683 4.262 1.242 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -1.584 3.408 2.513 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -0.801 2.124 2.269 0.00 0.00 +0.012 C BRANCH 22 25 ATOM 25 C LIG 1 -2.930 5.116 1.321 0.00 0.00 +0.308 C ATOM 26 O LIG 1 -4.040 4.836 0.902 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.718 6.277 1.972 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -3.591 6.721 1.956 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 13 19 BRANCH 12 29 ATOM 29 C LIG 1 -1.325 -1.968 1.403 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -1.305 -1.728 2.916 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -2.735 -1.990 0.778 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -3.561 -3.175 1.222 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.530 -3.034 2.224 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.279 -4.135 2.642 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.068 -5.384 2.063 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.108 -5.535 1.064 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.358 -4.436 0.644 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 12 29 TORSDOF 6