REMARK Name = BDB026533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.992 -1.384 -1.403 0.00 0.00 +0.076 C ATOM 2 C LIG 1 2.385 -2.050 -1.142 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.743 -2.065 0.355 0.00 0.00 +0.055 C ATOM 4 C LIG 1 3.908 -3.031 0.607 0.00 0.00 +0.024 C ATOM 5 N LIG 1 2.890 -0.695 0.895 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 2.042 0.291 0.200 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.735 -0.315 -0.311 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.041 -0.724 -2.793 0.00 0.00 +0.311 C ATOM 9 O LIG 1 2.021 -0.728 -3.525 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.096 -0.111 -3.183 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -0.851 -0.252 -2.564 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.078 -2.519 -1.400 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -3.267 -0.589 -1.429 0.00 0.00 +0.124 A ATOM 14 N LIG 1 -1.963 -0.931 -1.621 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.530 -2.147 -1.177 0.00 0.00 +0.079 A ATOM 16 C LIG 1 -2.389 -3.063 -0.586 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.952 -4.266 -0.188 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -3.719 -2.728 -0.414 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -4.161 -1.477 -0.840 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 -3.620 0.678 -1.882 0.00 0.00 -0.283 N ATOM 21 H LIG 1 -2.875 1.077 -2.441 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -7.674 3.007 -0.167 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -6.473 2.521 -0.879 0.00 0.00 +0.035 A ATOM 24 N LIG 1 -5.937 3.179 -1.948 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -6.263 4.034 -2.388 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 -4.830 2.601 -2.432 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 -4.662 1.507 -1.685 0.00 0.00 +0.146 A ATOM 28 C LIG 1 -5.652 1.433 -0.677 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 4.276 -0.207 1.019 0.00 0.00 +0.125 C BRANCH 29 30 ATOM 30 C LIG 1 4.403 1.042 1.856 0.00 0.00 +0.038 A ATOM 31 C LIG 1 4.296 0.984 3.250 0.00 0.00 +0.149 A ATOM 32 F LIG 1 4.107 -0.205 3.845 0.00 0.00 -0.204 F ATOM 33 C LIG 1 4.400 2.139 4.028 0.00 0.00 +0.077 A ATOM 34 CL LIG 1 4.270 2.057 5.743 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 4.615 3.376 3.420 0.00 0.00 +0.026 A ATOM 36 C LIG 1 4.728 3.449 2.031 0.00 0.00 +0.040 A ATOM 37 C LIG 1 4.622 2.288 1.266 0.00 0.00 +0.131 A ATOM 38 F LIG 1 4.730 2.389 -0.066 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8