REMARK Name = BDB054775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.344 0.825 -1.838 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.062 2.125 -1.946 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.996 2.599 -1.043 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.061 1.899 -2.010 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.877 -0.021 -0.647 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 5.121 -0.593 -0.443 0.00 0.00 -0.268 N ATOM 7 C LIG 1 4.488 -0.519 -1.698 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.022 -0.235 -2.770 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.977 -0.816 -1.651 0.00 0.00 +0.181 C ATOM 10 N LIG 1 2.349 -0.054 -0.553 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 2.907 -0.435 0.775 0.00 0.00 +0.033 C ATOM 12 C LIG 1 3.087 0.878 1.563 0.00 0.00 +0.029 C ATOM 13 C LIG 1 2.013 -1.390 1.599 0.00 0.00 +0.029 C ATOM 14 C LIG 1 4.305 -1.129 0.647 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 8.377 0.270 1.231 0.00 0.00 +0.122 A ATOM 16 C LIG 1 7.011 0.044 1.016 0.00 0.00 +0.069 A ATOM 17 C LIG 1 6.521 -0.353 -0.243 0.00 0.00 +0.040 A ATOM 18 C LIG 1 7.447 -0.497 -1.285 0.00 0.00 +0.024 A ATOM 19 C LIG 1 8.812 -0.279 -1.077 0.00 0.00 +0.005 A ATOM 20 C LIG 1 9.273 0.098 0.179 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 8.083 0.941 3.497 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.953 0.661 2.409 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.175 1.116 -1.725 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 O LIG 1 -1.532 2.034 -2.769 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -0.725 2.582 -2.889 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -2.041 -0.144 -1.873 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -3.550 0.155 -1.725 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 -3.867 0.581 -0.289 0.00 0.00 +0.216 C ATOM 29 N LIG 1 -5.071 1.234 -0.150 0.00 0.00 -0.314 N ATOM 30 H LIG 1 -5.627 1.420 -0.978 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -3.137 0.332 0.669 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.578 1.669 1.138 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 C LIG 1 -6.607 0.708 1.769 0.00 0.00 +0.057 C ATOM 34 C LIG 1 -6.973 1.231 3.170 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -7.885 0.681 0.909 0.00 0.00 +0.022 C BRANCH 33 36 ATOM 36 C LIG 1 -6.077 -0.725 1.928 0.00 0.00 +0.218 C ATOM 37 O LIG 1 -6.709 -1.724 1.596 0.00 0.00 -0.275 OA ATOM 38 N LIG 1 -4.868 -0.881 2.544 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -4.553 -1.844 2.543 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -4.124 -0.239 2.273 0.00 0.00 +0.145 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -4.470 -1.032 -2.129 0.00 0.00 -0.005 C ATOM 42 C LIG 1 -4.108 -2.348 -1.433 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -4.490 -1.235 -3.647 0.00 0.00 +0.008 C ENDBRANCH 27 41 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 14