REMARK Name = BDB044947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.868 2.935 0.418 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.711 2.175 0.163 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.663 0.855 0.634 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.763 0.245 1.247 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.888 1.022 1.519 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.934 2.362 1.122 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.856 4.217 -0.069 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.046 4.992 0.078 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -5.021 7.247 -0.492 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.807 6.342 -0.593 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.620 2.729 -0.730 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.664 2.054 -0.645 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.272 2.328 0.114 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 0.981 0.938 -1.391 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.194 0.356 -2.133 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.358 0.408 -1.199 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.440 1.252 -0.949 0.00 0.00 +0.015 A ATOM 18 C LIG 1 4.725 0.715 -0.779 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.979 -0.665 -0.861 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.865 -1.485 -1.118 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.576 -0.964 -1.294 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 6.255 -1.202 -0.679 0.00 0.00 -0.330 N ATOM 23 C LIG 1 7.308 -0.386 -0.070 0.00 0.00 +0.105 C ATOM 24 C LIG 1 8.513 -1.180 0.439 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.151 -2.402 1.282 0.00 0.00 +0.002 C ATOM 26 C LIG 1 7.907 -3.657 0.444 0.00 0.00 +0.002 C ATOM 27 C LIG 1 6.667 -3.610 -0.448 0.00 0.00 +0.019 C ATOM 28 C LIG 1 6.636 -2.417 -1.403 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 29 ATOM 29 C LIG 1 -2.738 -1.241 1.532 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -2.873 -2.150 0.284 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 -1.671 -1.966 -0.624 0.00 0.00 +0.308 C ATOM 32 O LIG 1 -0.540 -2.343 -0.352 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.917 -1.236 -1.728 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -1.047 -0.874 -2.042 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -4.203 -2.000 -0.479 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 -5.433 -2.386 0.313 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -5.581 -3.679 0.835 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -6.724 -4.025 1.559 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.736 -3.088 1.758 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.609 -1.806 1.229 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.466 -1.459 0.506 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13