REMARK Name = BDB061412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.275 -0.167 0.733 0.00 0.00 +0.264 C ATOM 2 N LIG 1 -1.651 -0.356 -0.427 0.00 0.00 -0.202 NA ATOM 3 O LIG 1 -3.188 -0.804 1.256 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.297 2.009 2.055 0.00 0.00 -0.039 C ATOM 5 C LIG 1 -1.762 0.968 1.448 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.071 2.599 3.255 0.00 0.00 +0.027 C BRANCH 4 7 ATOM 7 C LIG 1 0.018 2.446 1.782 0.00 0.00 +0.027 C BRANCH 7 8 ATOM 8 C LIG 1 1.462 2.878 1.464 0.00 0.00 +0.030 C BRANCH 8 10 ATOM 9 C LIG 1 4.144 3.570 0.855 0.00 0.00 -0.048 C ATOM 10 C LIG 1 2.916 3.267 1.135 0.00 0.00 -0.034 C ATOM 11 C LIG 1 4.642 5.015 0.992 0.00 0.00 +0.026 C BRANCH 9 12 ATOM 12 C LIG 1 5.058 2.545 0.518 0.00 0.00 +0.026 C BRANCH 12 13 ATOM 13 C LIG 1 6.059 1.429 0.161 0.00 0.00 +0.030 C BRANCH 13 15 ATOM 14 C LIG 1 7.910 -0.623 -0.479 0.00 0.00 -0.048 C ATOM 15 C LIG 1 7.064 0.314 -0.189 0.00 0.00 -0.034 C ATOM 16 C LIG 1 7.625 -2.075 -0.071 0.00 0.00 +0.026 C BRANCH 14 17 ATOM 17 C LIG 1 9.132 -0.301 -1.111 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 10.471 0.036 -1.797 0.00 0.00 +0.030 C BRANCH 18 21 ATOM 19 C LIG 1 14.121 1.157 -2.219 0.00 0.00 +0.026 C ATOM 20 C LIG 1 12.945 0.634 -3.053 0.00 0.00 -0.048 C ATOM 21 C LIG 1 11.815 0.362 -2.480 0.00 0.00 -0.034 C ATOM 22 C LIG 1 13.090 0.479 -4.573 0.00 0.00 +0.026 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.458 -1.113 -1.381 0.00 0.00 +0.113 C BRANCH 23 24 ATOM 24 C LIG 1 -3.457 -1.904 -2.225 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 -4.626 -2.809 -2.625 0.00 0.00 -0.071 C BRANCH 25 26 ATOM 26 N LIG 1 -5.735 -3.761 -2.485 0.00 0.00 +0.387 N ATOM 27 C LIG 1 -6.822 -3.536 -3.444 0.00 0.00 -0.096 C ATOM 28 C LIG 1 -5.228 -5.138 -2.677 0.00 0.00 -0.096 C BRANCH 26 29 ATOM 29 C LIG 1 -6.143 -3.596 -1.075 0.00 0.00 -0.073 C BRANCH 29 30 ATOM 30 C LIG 1 -6.190 -3.186 0.413 0.00 0.00 -0.024 C BRANCH 30 31 ATOM 31 C LIG 1 -5.943 -2.453 1.744 0.00 0.00 -0.024 C BRANCH 31 32 ATOM 32 C LIG 1 -5.558 -1.418 2.823 0.00 0.00 -0.073 C BRANCH 32 33 ATOM 33 N LIG 1 -5.238 -0.207 3.610 0.00 0.00 +0.387 N ATOM 34 C LIG 1 -3.933 -0.317 4.272 0.00 0.00 -0.096 C ATOM 35 C LIG 1 -6.274 -0.024 4.650 0.00 0.00 -0.096 C BRANCH 33 36 ATOM 36 C LIG 1 -5.325 0.880 2.629 0.00 0.00 -0.071 C BRANCH 36 37 ATOM 37 C LIG 1 -5.747 1.585 1.338 0.00 0.00 +0.001 C BRANCH 37 38 ATOM 38 C LIG 1 -6.380 1.727 -0.047 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 -7.008 1.559 -1.354 0.00 0.00 -0.198 NA ATOM 40 C LIG 1 -7.067 0.119 -1.621 0.00 0.00 +0.320 C ATOM 41 O LIG 1 -7.097 -1.046 -1.797 0.00 0.00 -0.263 OA ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 23