REMARK Name = BDB011739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.278 -0.431 -0.374 0.00 0.00 +0.178 C ATOM 2 C LIG 1 0.041 -0.470 0.540 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.057 0.117 1.626 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.083 -1.144 0.035 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.970 -2.249 -0.890 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.184 -3.072 -0.942 0.00 0.00 +0.072 A ATOM 7 C LIG 1 0.324 -4.021 -1.962 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -0.716 -4.256 -2.858 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.895 -3.529 -2.753 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.220 -2.876 0.040 0.00 0.00 -0.204 N ATOM 11 C LIG 1 -2.019 -2.533 -1.781 0.00 0.00 +0.025 A ATOM 12 C LIG 1 2.102 -1.707 -0.184 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.035 1.253 -0.855 0.00 0.00 +0.230 C ATOM 14 N LIG 1 2.033 0.779 -0.048 0.00 0.00 -0.301 N ATOM 15 H LIG 1 1.785 1.247 0.820 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.395 0.639 -1.860 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 3.730 2.550 -0.367 0.00 0.00 +0.137 C ATOM 18 C LIG 1 2.723 3.665 -0.102 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 5.889 3.569 -0.839 0.00 0.00 +0.101 C ATOM 20 N LIG 1 4.677 3.002 -1.412 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 4.922 2.186 -1.984 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 1.915 -4.201 0.834 0.00 0.00 +0.043 S ATOM 23 O LIG 1 2.717 -3.690 1.928 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 2.499 -5.100 -0.138 0.00 0.00 -0.155 OA ATOM 25 C LIG 1 0.490 -4.988 1.560 0.00 0.00 +0.218 C ENDBRANCH 10 22 BRANCH 4 26 ATOM 26 C LIG 1 -2.357 -0.953 0.743 0.00 0.00 +0.149 C BRANCH 26 27 ATOM 27 C LIG 1 -2.788 0.495 1.003 0.00 0.00 -0.019 A ATOM 28 C LIG 1 -2.902 1.460 -0.058 0.00 0.00 -0.013 A ATOM 29 C LIG 1 -3.329 2.778 0.254 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -3.446 3.756 -0.749 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.150 3.464 -2.076 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.735 2.187 -2.413 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.640 3.123 1.571 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.543 2.189 2.594 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -2.616 1.207 -1.422 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.128 0.879 2.332 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -3.042 -0.069 3.502 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 6