REMARK Name = BDB015820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.897 -0.229 0.556 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.581 0.043 1.169 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.311 0.527 0.970 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.210 1.533 0.952 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.888 -1.142 1.030 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.650 1.103 1.546 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -5.079 1.176 1.015 0.00 0.00 +0.218 C ATOM 8 N LIG 1 -3.949 0.463 1.334 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -3.937 -0.546 1.221 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -5.103 2.402 0.966 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.294 0.317 0.719 0.00 0.00 +0.130 C BRANCH 11 15 ATOM 12 C LIG 1 -6.782 -0.317 -3.528 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -7.267 0.845 -2.930 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -7.113 1.044 -1.555 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.479 0.080 -0.758 0.00 0.00 -0.038 A ATOM 16 C LIG 1 -5.987 -1.081 -1.364 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.140 -1.274 -2.738 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 -7.570 0.281 -5.685 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.864 -0.631 -4.855 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 20 ATOM 20 C LIG 1 -2.547 1.664 2.981 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -2.375 0.572 4.038 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -1.457 2.727 3.117 0.00 0.00 +0.009 C ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.697 -1.711 0.113 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 O LIG 1 -0.247 -1.764 -0.967 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -1.120 -1.659 -0.533 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.964 -2.431 -0.382 0.00 0.00 +0.042 C BRANCH 26 27 ATOM 27 C LIG 1 2.607 -1.791 -1.612 0.00 0.00 +0.098 C BRANCH 27 28 ATOM 28 C LIG 1 3.918 -2.457 -1.980 0.00 0.00 +0.213 C ATOM 29 N LIG 1 4.553 -1.825 -3.030 0.00 0.00 -0.315 N ATOM 30 H LIG 1 4.213 -0.916 -3.311 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 4.381 -3.430 -1.396 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 5.905 -2.175 -3.421 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 C LIG 1 6.968 -1.700 -2.422 0.00 0.00 +0.054 C BRANCH 33 34 ATOM 34 C LIG 1 6.910 -0.212 -2.159 0.00 0.00 -0.046 A ATOM 35 C LIG 1 7.362 0.704 -3.117 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.278 2.075 -2.875 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.741 2.542 -1.677 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.292 1.640 -0.718 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.373 0.269 -0.957 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 2.046 -0.009 1.576 0.00 0.00 +0.060 C BRANCH 40 41 ATOM 41 C LIG 1 1.787 -0.432 3.004 0.00 0.00 -0.046 A ATOM 42 C LIG 1 1.730 -1.781 3.373 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.494 -2.149 4.700 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.327 -1.173 5.679 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.405 0.172 5.333 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.640 0.539 4.007 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17