REMARK Name = BDB016899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.828 -0.730 0.339 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.801 -0.525 -0.588 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.683 -0.316 0.158 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.746 -0.015 -0.027 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.195 0.023 1.414 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.096 -0.184 2.312 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.080 -0.209 3.531 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.048 -0.393 1.459 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.373 -0.625 1.587 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.532 0.187 1.784 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.543 0.146 0.890 0.00 0.00 +0.118 A ATOM 12 N LIG 1 4.860 0.319 1.307 0.00 0.00 -0.280 N ATOM 13 C LIG 1 5.226 0.534 2.622 0.00 0.00 +0.164 A ATOM 14 N LIG 1 6.534 0.654 2.701 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.049 0.520 1.435 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 4.192 0.590 3.607 0.00 0.00 -0.004 A ATOM 17 C LIG 1 4.485 0.833 5.066 0.00 0.00 +0.047 C ATOM 18 C LIG 1 6.043 0.320 0.604 0.00 0.00 +0.204 A ATOM 19 C LIG 1 2.914 0.422 3.185 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 6.118 0.121 -0.855 0.00 0.00 +0.408 C ATOM 21 F LIG 1 5.572 -1.075 -1.214 0.00 0.00 -0.201 F ATOM 22 F LIG 1 5.391 1.064 -1.518 0.00 0.00 -0.201 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 0.976 1.297 -0.764 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.583 2.531 -0.216 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.793 3.722 -0.915 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.398 3.692 -2.169 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.654 5.158 -3.031 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 1.792 2.481 -2.731 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.581 1.289 -2.034 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 -4.727 -2.247 -0.275 0.00 0.00 +0.225 A ATOM 31 C LIG 1 -4.232 -0.977 0.027 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -5.152 0.073 0.102 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -6.497 -0.164 -0.167 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -6.881 -1.452 -0.495 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -6.029 -2.497 -0.562 0.00 0.00 -0.221 NA BRANCH 30 37 ATOM 36 C LIG 1 -4.448 -4.568 -0.437 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.824 -3.294 -0.327 0.00 0.00 -0.479 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.862 -0.443 -2.043 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.351 -1.716 -2.730 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.619 0.792 -2.528 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6