REMARK Name = BDB044614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.391 -1.083 -1.440 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.436 -1.997 -1.005 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.476 -0.252 -1.259 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.421 0.966 -1.439 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.953 -0.535 -1.591 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 -2.696 0.287 -0.055 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -3.115 0.650 -0.904 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.627 -0.570 -0.201 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.256 -1.333 0.690 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.599 0.171 1.101 0.00 0.00 +0.186 C BRANCH 10 11 ATOM 11 C LIG 1 -4.724 -0.778 0.682 0.00 0.00 +0.328 C ATOM 12 O LIG 1 -5.206 -0.805 -0.447 0.00 0.00 -0.249 OA BRANCH 11 14 ATOM 13 C LIG 1 -6.180 -2.461 1.405 0.00 0.00 +0.280 C ATOM 14 O LIG 1 -5.117 -1.564 1.721 0.00 0.00 -0.467 OA ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 -4.173 1.545 1.463 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 -5.008 1.542 2.720 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -4.401 1.415 3.976 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.178 1.390 5.136 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.565 1.495 5.051 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.178 1.624 3.806 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.404 1.647 2.645 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 22 ATOM 22 C LIG 1 -1.792 -1.295 -2.642 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -1.912 -2.796 -2.357 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -1.226 -1.077 -4.049 0.00 0.00 +0.009 C ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 2.756 -0.962 -0.763 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 3.906 -0.169 -1.195 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.961 0.769 -0.811 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.452 -0.368 -2.441 0.00 0.00 +0.243 C ATOM 29 O LIG 1 4.129 -1.301 -3.180 0.00 0.00 -0.273 OA BRANCH 28 30 ATOM 30 C LIG 1 5.567 0.605 -2.865 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 O LIG 1 6.164 0.124 -4.082 0.00 0.00 -0.382 OA ATOM 32 H LIG 1 5.604 -0.626 -4.372 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 5.048 2.026 -3.118 0.00 0.00 +0.076 C BRANCH 33 34 ATOM 34 C LIG 1 4.976 2.893 -1.881 0.00 0.00 -0.044 A ATOM 35 C LIG 1 6.136 3.220 -1.165 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.061 4.009 -0.015 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.829 4.482 0.429 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.671 4.175 -0.283 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.745 3.390 -1.435 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 40 ATOM 40 C LIG 1 2.733 -1.074 0.772 0.00 0.00 +0.034 C BRANCH 40 41 ATOM 41 C LIG 1 2.273 -2.455 1.288 0.00 0.00 -0.015 C ATOM 42 C LIG 1 3.324 -3.537 1.020 0.00 0.00 +0.007 C ATOM 43 C LIG 1 1.982 -2.387 2.791 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 3 25 TORSDOF 16