REMARK Name = BDB027221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.123 1.091 -0.570 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.268 1.068 0.543 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.386 2.134 1.437 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.246 3.173 1.309 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.070 3.180 0.237 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.024 2.163 -0.717 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.994 4.331 0.146 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.616 5.594 0.648 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -4.470 6.697 0.569 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.722 6.550 -0.009 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -6.544 7.604 -0.086 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -6.136 5.321 -0.504 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -5.278 4.219 -0.425 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 -0.353 0.025 0.710 0.00 0.00 -0.327 N ATOM 15 C LIG 1 0.972 0.296 0.111 0.00 0.00 +0.129 C ATOM 16 C LIG 1 2.014 -0.791 0.502 0.00 0.00 +0.056 C ATOM 17 C LIG 1 2.213 -0.755 2.034 0.00 0.00 +0.027 C ATOM 18 C LIG 1 0.934 -0.392 2.803 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -0.350 -0.658 2.020 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 1.548 -2.159 0.156 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 1.082 -2.150 -0.752 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.371 -2.759 0.067 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 3.345 -0.505 -0.238 0.00 0.00 +0.183 C BRANCH 23 24 ATOM 24 O LIG 1 4.311 -1.510 0.083 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 5.627 -1.317 -0.474 0.00 0.00 +0.118 C ATOM 26 C LIG 1 6.684 -2.369 -0.056 0.00 0.00 +0.032 C ATOM 27 C LIG 1 7.710 -1.224 0.002 0.00 0.00 +0.005 C ATOM 28 C LIG 1 6.526 -0.265 0.224 0.00 0.00 +0.032 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 29 ATOM 29 C LIG 1 -2.100 0.004 -1.620 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 -2.033 -4.801 -1.044 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -2.467 -3.483 -0.820 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -3.474 -2.958 -0.035 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 -3.413 -1.658 -0.242 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -2.408 -1.322 -1.111 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.791 -2.482 -1.498 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -0.764 -2.630 -2.356 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -0.440 -3.934 -2.489 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.997 -5.007 -1.888 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 -2.612 -5.907 -0.432 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -3.115 -5.665 0.415 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -1.967 -6.685 -0.385 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9