REMARK Name = BDB005316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.795 -0.704 -0.809 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.861 0.296 -0.512 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.350 -0.204 -0.872 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.766 0.202 -0.987 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.301 -0.977 -1.754 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.323 -1.994 -1.943 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.416 -3.081 -2.489 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.113 -1.438 -1.390 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.199 -1.767 -1.343 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.640 -1.034 -2.251 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.449 0.114 -2.289 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.764 0.058 -2.766 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.710 1.498 -2.788 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.292 -1.143 -3.219 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.548 -1.216 -3.679 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.514 -2.290 -3.201 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.199 -2.234 -2.722 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.922 -0.368 -0.418 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.246 -0.775 0.666 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 3.910 -0.892 0.518 0.00 0.00 +0.231 A ATOM 21 C LIG 1 3.234 -0.590 -0.651 0.00 0.00 +0.097 A ATOM 22 C LIG 1 4.041 -0.203 -1.698 0.00 0.00 +0.133 A ATOM 23 N LIG 1 5.379 -0.066 -1.605 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.845 -0.630 0.880 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.289 -0.210 -0.357 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.152 -1.288 1.607 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 3.933 -1.727 2.714 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.464 0.357 0.359 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.485 -0.685 1.305 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.140 -0.530 2.530 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.790 0.668 2.832 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.783 1.710 1.901 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.127 1.555 0.676 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -4.459 0.830 4.089 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -4.997 0.966 5.108 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.176 1.719 -0.258 0.00 0.00 +0.089 C ATOM 37 C LIG 1 2.206 1.986 0.875 0.00 0.00 +0.025 C ATOM 38 C LIG 1 1.377 3.239 1.217 0.00 0.00 +0.004 C ATOM 39 C LIG 1 0.168 2.471 0.648 0.00 0.00 +0.025 C ENDBRANCH 2 36 TORSDOF 7