REMARK Name = BDB004239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.213 0.115 1.257 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 1.274 -1.014 1.263 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.045 -0.719 1.983 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.775 0.523 1.410 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -1.931 0.931 2.361 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.222 0.159 2.084 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.676 0.397 0.711 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.695 0.866 -0.268 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.343 0.197 -0.001 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.240 1.693 1.343 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.577 1.313 0.689 0.00 0.00 +0.085 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -5.036 0.400 0.427 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.936 -0.394 1.153 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -7.309 -0.410 0.873 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.844 0.373 -0.156 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.958 1.170 -0.890 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.585 1.176 -0.602 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -9.343 0.314 -0.448 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.760 -0.682 -1.562 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -9.527 -0.035 -2.929 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.323 1.142 -3.114 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.371 2.002 -2.050 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -10.925 3.255 -2.313 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.027 4.195 -1.294 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.589 3.902 -0.008 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.046 2.644 0.260 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.935 1.679 -0.758 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.194 -2.084 -1.411 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -7.954 -2.456 -1.951 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.459 -3.750 -1.776 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.195 -4.691 -1.061 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.425 -4.337 -0.513 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.920 -3.043 -0.683 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -11.568 5.409 -1.599 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -11.586 5.952 -0.794 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 2.787 0.357 2.599 0.00 0.00 +0.180 C BRANCH 36 46 ATOM 37 N LIG 1 11.095 -1.109 -0.499 0.00 0.00 -0.282 N ATOM 38 C LIG 1 10.812 0.162 -0.021 0.00 0.00 +0.248 C ATOM 39 O LIG 1 11.554 1.120 0.061 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.397 0.165 0.371 0.00 0.00 +0.042 A ATOM 41 C LIG 1 8.849 -1.079 0.024 0.00 0.00 -0.018 A ATOM 42 C LIG 1 7.516 -1.364 0.270 0.00 0.00 +0.011 A ATOM 43 C LIG 1 6.774 -0.362 0.882 0.00 0.00 -0.025 A ATOM 44 C LIG 1 5.324 -0.384 1.260 0.00 0.00 +0.143 C ATOM 45 N LIG 1 5.132 0.892 1.947 0.00 0.00 -0.292 N ATOM 46 C LIG 1 3.973 1.330 2.544 0.00 0.00 +0.230 C ATOM 47 O LIG 1 3.887 2.454 3.046 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 6.306 1.756 1.874 0.00 0.00 +0.143 C ATOM 49 C LIG 1 7.340 0.886 1.231 0.00 0.00 -0.025 A ATOM 50 C LIG 1 8.670 1.177 0.975 0.00 0.00 +0.019 A ATOM 51 C LIG 1 9.895 -1.926 -0.621 0.00 0.00 +0.144 C BRANCH 37 58 ATOM 52 O LIG 1 15.875 -0.954 -3.237 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 14.839 -1.034 -2.584 0.00 0.00 +0.219 C ATOM 54 N LIG 1 13.627 -0.711 -3.140 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.652 -0.379 -4.095 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.373 -0.909 -2.608 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.370 -0.737 -3.300 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 12.332 -1.476 -1.180 0.00 0.00 +0.163 C ATOM 59 C LIG 1 13.595 -1.089 -0.411 0.00 0.00 +0.041 C ATOM 60 C LIG 1 14.817 -1.577 -1.174 0.00 0.00 +0.098 C ENDBRANCH 37 58 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 7