REMARK Name = BDB057070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.165 -0.505 -2.604 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.610 -0.324 -1.523 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.741 0.759 -1.312 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -1.794 -1.145 -0.432 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -1.672 -0.712 0.467 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.205 0.855 -0.168 0.00 0.00 +0.080 C ATOM 7 C LIG 1 0.690 2.267 0.179 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.548 2.249 1.452 0.00 0.00 +0.086 C ATOM 9 N LIG 1 2.266 0.981 1.664 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 2.658 0.372 0.391 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.411 -0.083 -0.376 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 3.409 1.184 2.571 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 3.973 -0.100 3.124 0.00 0.00 -0.015 A ATOM 14 C LIG 1 5.337 -0.370 3.058 0.00 0.00 +0.115 A ATOM 15 N LIG 1 5.917 -1.488 3.552 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 5.099 -2.382 4.147 0.00 0.00 +0.111 A ATOM 17 C LIG 1 3.731 -2.210 4.274 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.164 -1.048 3.758 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 19 ATOM 19 C LIG 1 -2.439 -2.400 -0.408 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -2.737 -3.141 -1.554 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -3.370 -4.395 -1.460 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -3.683 -4.908 -0.194 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -3.378 -4.180 0.954 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.756 -2.935 0.846 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -3.665 -5.184 -2.712 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -2.555 -5.788 -3.217 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -4.171 -4.422 -3.720 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -4.573 -6.183 -2.515 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 4 19 BRANCH 3 29 ATOM 29 C LIG 1 -0.517 1.635 -2.474 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -1.222 2.969 -2.359 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -0.520 4.165 -2.569 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.171 5.397 -2.480 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.533 5.448 -2.193 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.248 4.267 -2.003 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.598 3.035 -2.090 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7