REMARK Name = BDB039131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.992 1.372 -1.684 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.226 0.639 -0.794 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.778 0.799 -0.873 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.013 0.192 0.276 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.661 -0.516 1.315 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.930 -1.039 2.391 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.539 -0.917 2.457 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.904 -0.250 1.403 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.423 0.023 1.117 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.455 0.837 -0.001 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.758 0.950 -0.511 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.163 -0.649 1.300 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.610 0.310 0.346 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.723 -0.551 -0.117 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.544 2.243 -2.421 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.645 1.557 -0.587 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.286 2.555 0.394 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.813 2.616 0.288 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.315 2.588 -1.158 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.759 1.402 -1.967 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.659 0.623 -1.243 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -4.013 3.914 -1.828 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.058 4.185 -2.533 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.936 4.854 -1.540 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.614 5.650 -2.015 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.131 1.764 -2.553 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.308 1.022 -1.653 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.533 -0.437 1.933 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 C LIG 1 -1.715 -1.970 1.965 0.00 0.00 +0.168 C BRANCH 29 30 ATOM 30 C LIG 1 -2.360 -2.498 0.695 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -1.554 -2.874 -0.391 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.129 -3.342 -1.574 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.514 -3.441 -1.687 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.327 -3.071 -0.618 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.755 -2.600 0.565 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 -2.524 -2.272 3.120 0.00 0.00 -0.373 OA ATOM 37 C LIG 1 -2.333 -3.602 3.592 0.00 0.00 +0.194 C ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8