REMARK Name = BDB021732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.646 2.212 0.198 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 2.044 1.124 -0.215 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.157 0.178 -0.753 0.00 0.00 -0.278 N ATOM 4 N LIG 1 3.363 0.722 -0.171 0.00 0.00 -0.269 N ATOM 5 H LIG 1 3.515 -0.274 -0.166 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.296 0.471 -0.614 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.787 0.279 0.845 0.00 0.00 +0.041 C ATOM 8 C LIG 1 -2.320 0.408 0.973 0.00 0.00 +0.059 C ATOM 9 N LIG 1 -2.864 -0.616 0.082 0.00 0.00 -0.292 NA ATOM 10 C LIG 1 -2.736 -0.037 -1.254 0.00 0.00 +0.059 C ATOM 11 C LIG 1 -3.091 1.442 -1.080 0.00 0.00 +0.020 C ATOM 12 C LIG 1 -2.818 1.737 0.396 0.00 0.00 +0.020 C ATOM 13 C LIG 1 -1.246 -0.230 -1.619 0.00 0.00 +0.041 C BRANCH 9 14 ATOM 14 C LIG 1 -4.137 -1.231 0.445 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 -5.380 -0.375 0.493 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -6.191 -0.226 -0.642 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -7.348 0.554 -0.593 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.711 1.189 0.593 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.920 1.042 1.731 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.764 0.262 1.683 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 3 6 BRANCH 4 21 ATOM 21 C LIG 1 4.486 1.508 0.164 0.00 0.00 +0.035 A ATOM 22 C LIG 1 5.694 0.835 0.390 0.00 0.00 +0.035 A ATOM 23 C LIG 1 6.870 1.538 0.710 0.00 0.00 +0.057 A ATOM 24 C LIG 1 6.818 2.934 0.811 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.622 3.610 0.576 0.00 0.00 +0.002 A ATOM 26 C LIG 1 4.464 2.900 0.249 0.00 0.00 +0.023 A BRANCH 23 27 ATOM 27 C LIG 1 8.153 0.794 0.978 0.00 0.00 +0.417 C ATOM 28 F LIG 1 9.268 1.532 0.717 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.261 0.396 2.275 0.00 0.00 -0.166 F ATOM 30 F LIG 1 8.275 -0.339 0.229 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 4 21 BRANCH 3 31 ATOM 31 C LIG 1 1.593 -1.025 -1.472 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 1.548 -2.307 -0.671 0.00 0.00 -0.030 A ATOM 33 C LIG 1 1.792 -2.348 0.710 0.00 0.00 +0.005 A ATOM 34 C LIG 1 1.790 -3.562 1.401 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.556 -4.754 0.720 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.325 -4.734 -0.652 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.327 -3.520 -1.343 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 7