REMARK Name = BDB062038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.463 2.355 2.792 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.209 1.738 2.937 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.133 0.331 2.922 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.265 -0.462 2.705 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.503 0.169 2.574 0.00 0.00 +0.007 A ATOM 6 C LIG 1 4.601 1.562 2.617 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.473 3.724 2.828 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.742 4.380 2.853 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 3.785 6.472 1.790 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.515 5.884 2.991 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.941 2.537 3.147 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.060 2.208 2.147 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.193 2.385 1.190 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -1.129 1.387 2.433 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -1.351 0.949 3.555 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.986 0.970 1.288 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.062 1.691 0.095 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -2.874 1.238 -0.955 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.634 0.060 -0.843 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -3.554 -0.642 0.374 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.748 -0.194 1.426 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -4.544 -0.457 -1.973 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -6.024 -0.504 -1.483 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -6.954 -1.069 -2.574 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -6.883 -0.173 -3.820 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.442 -0.135 -4.353 0.00 0.00 -0.010 C ATOM 27 C LIG 1 -4.994 -1.556 -4.720 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.055 -2.458 -3.478 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -6.496 -2.489 -2.942 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.511 0.423 -3.263 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -4.119 -1.895 -2.392 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 3.162 -1.968 2.632 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 2.212 -2.491 1.531 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 2.092 -3.997 1.635 0.00 0.00 +0.308 C ATOM 35 O LIG 1 2.942 -4.736 2.114 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.938 -4.481 1.121 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 0.310 -3.808 0.805 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 2.576 -2.067 0.095 0.00 0.00 +0.050 C BRANCH 38 39 ATOM 39 C LIG 1 3.994 -2.313 -0.366 0.00 0.00 -0.047 A ATOM 40 C LIG 1 4.477 -3.611 -0.586 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.787 -3.819 -1.029 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.622 -2.733 -1.272 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.146 -1.437 -1.077 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.843 -1.228 -0.632 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13