REMARK Name = BDB007167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.522 0.251 0.492 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -3.887 -0.666 1.480 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -2.903 -1.107 2.365 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.575 -0.649 2.257 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.552 -1.079 3.261 0.00 0.00 +0.132 C ATOM 6 C LIG 1 0.862 -1.145 2.729 0.00 0.00 +0.225 C ATOM 7 N LIG 1 1.214 -0.239 1.716 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.240 0.782 1.222 0.00 0.00 +0.144 C ATOM 9 O LIG 1 1.639 -1.946 3.257 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -1.210 0.273 1.270 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.215 0.743 0.409 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.584 1.319 -0.187 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.769 0.484 -1.320 0.00 0.00 +0.041 A ATOM 14 C LIG 1 1.007 1.074 -2.569 0.00 0.00 +0.043 A ATOM 15 C LIG 1 1.071 2.461 -2.701 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 1.368 3.163 -4.245 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 0.890 3.288 -1.599 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.641 2.722 -0.351 0.00 0.00 +0.009 A BRANCH 13 19 ATOM 19 N LIG 1 0.692 -0.917 -1.160 0.00 0.00 -0.269 N ATOM 20 H LIG 1 0.656 -1.265 -0.213 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 0.884 -1.895 -2.098 0.00 0.00 +0.301 C ATOM 22 O LIG 1 1.175 -1.780 -3.278 0.00 0.00 -0.253 OA ATOM 23 N LIG 1 0.705 -3.141 -1.566 0.00 0.00 -0.313 N ATOM 24 H LIG 1 -0.068 -3.252 -0.925 0.00 0.00 +0.146 HD ATOM 25 H LIG 1 0.750 -3.864 -2.274 0.00 0.00 +0.146 HD ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 7 26 ATOM 26 C LIG 1 2.622 -0.054 1.461 0.00 0.00 +0.037 A ATOM 27 C LIG 1 3.452 -1.155 1.243 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.817 -0.990 0.956 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.416 0.275 0.864 0.00 0.00 +0.029 A ATOM 30 C LIG 1 4.573 1.366 1.123 0.00 0.00 +0.025 A ATOM 31 C LIG 1 3.207 1.212 1.413 0.00 0.00 +0.025 A BRANCH 29 32 ATOM 32 N LIG 1 6.778 0.452 0.583 0.00 0.00 -0.336 N ATOM 33 C LIG 1 7.155 1.664 -0.148 0.00 0.00 +0.129 C ATOM 34 C LIG 1 7.600 -0.723 0.296 0.00 0.00 +0.129 C ENDBRANCH 29 32 ENDBRANCH 7 26 BRANCH 2 35 ATOM 35 O LIG 1 -5.198 -1.057 1.494 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -5.614 -1.925 2.538 0.00 0.00 +0.277 C ENDBRANCH 2 35 BRANCH 1 37 ATOM 37 O LIG 1 -4.467 0.747 -0.370 0.00 0.00 -0.485 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.352 0.171 -1.683 0.00 0.00 +0.170 C ATOM 39 C LIG 1 -4.255 1.318 -2.686 0.00 0.00 +0.052 C BRANCH 38 41 ATOM 40 C LIG 1 -6.915 -0.059 -1.784 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.561 -0.739 -1.951 0.00 0.00 +0.041 C ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 8