REMARK Name = BDB062705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.001 0.455 -1.246 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.064 1.465 -1.456 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.277 2.452 -2.154 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.260 1.317 -0.777 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.273 2.235 -1.088 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.524 2.155 -0.468 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.740 1.143 0.478 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.735 0.217 0.817 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.486 0.294 0.163 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.644 -0.656 0.481 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.550 -0.831 -0.731 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.034 -0.807 1.832 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -1.691 -0.648 3.185 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -1.000 0.576 3.708 0.00 0.00 +0.046 C ATOM 15 C LIG 1 -2.003 -1.691 4.053 0.00 0.00 +0.115 A ATOM 16 N LIG 1 -2.625 -2.833 3.687 0.00 0.00 -0.260 NA ATOM 17 C LIG 1 -2.973 -2.961 2.388 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -3.679 -4.220 1.984 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -2.695 -1.981 1.442 0.00 0.00 +0.031 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 3.254 0.505 -1.994 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 5.851 0.439 0.802 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.667 -0.614 0.388 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.394 -1.306 -0.798 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.289 -0.945 -1.571 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.451 0.104 -1.164 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.750 0.794 0.021 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 7.143 0.887 2.746 0.00 0.00 +0.277 C ATOM 28 O LIG 1 6.015 1.189 1.934 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 7.278 -2.312 -1.083 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.082 -3.019 -2.300 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -3.623 3.130 -0.826 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -4.636 2.501 -1.647 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -5.850 1.973 -1.190 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -6.357 1.967 -0.010 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -5.736 2.446 0.639 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -6.432 1.417 -2.333 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -7.660 0.663 -2.304 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.585 1.564 -3.418 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -4.497 2.227 -3.006 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7