REMARK Name = BDB038422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.434 -0.189 -0.164 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.686 0.291 -0.840 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.885 1.323 -1.454 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.730 -0.733 -0.693 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.022 -0.724 -1.185 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.841 -1.829 -0.913 0.00 0.00 -0.021 A ATOM 7 C LIG 1 3.321 -2.912 -0.166 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.003 -2.904 0.338 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.218 -1.791 0.052 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.200 -1.495 0.426 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.018 2.257 -0.755 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.836 1.623 -0.781 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.678 0.474 -0.100 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.729 -0.069 0.630 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -3.987 0.549 0.622 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.114 1.749 -0.080 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.149 -0.071 1.293 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -5.563 -1.403 1.027 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -6.650 -1.955 1.722 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.340 -1.189 2.651 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.383 -1.721 3.300 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.968 0.121 2.915 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -5.877 0.675 2.243 0.00 0.00 +0.012 A BRANCH 18 24 ATOM 24 C LIG 1 -4.872 -2.252 0.058 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -4.890 -2.109 -1.308 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -5.630 -1.160 -2.096 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -4.050 -3.059 -1.802 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -3.547 -3.759 -0.814 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.076 -3.263 0.355 0.00 0.00 -0.129 NA ENDBRANCH 18 24 ENDBRANCH 15 17 BRANCH 11 30 ATOM 30 N LIG 1 -3.079 3.431 -1.503 0.00 0.00 -0.329 N ATOM 31 H LIG 1 -2.139 3.509 -1.900 0.00 0.00 +0.147 HD BRANCH 30 33 ATOM 32 C LIG 1 -2.344 5.088 0.180 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -3.445 4.641 -0.771 0.00 0.00 +0.099 C ENDBRANCH 30 33 ENDBRANCH 11 30 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.462 -4.072 1.120 0.00 0.00 +0.418 C ATOM 35 F LIG 1 0.708 -4.901 0.353 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.439 -4.848 1.667 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.670 -3.687 2.158 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.254 -1.880 -1.448 0.00 0.00 +0.195 C BRANCH 38 39 ATOM 39 O LIG 1 5.940 -0.649 -1.233 0.00 0.00 -0.373 OA BRANCH 39 40 ATOM 40 C LIG 1 6.468 -0.528 0.090 0.00 0.00 +0.182 C BRANCH 40 41 ATOM 41 C LIG 1 7.070 0.859 0.281 0.00 0.00 +0.040 C ATOM 42 C LIG 1 6.204 2.106 -0.046 0.00 0.00 +0.024 C ATOM 43 C LIG 1 7.463 2.784 -0.626 0.00 0.00 +0.004 C ATOM 44 C LIG 1 8.107 1.386 -0.748 0.00 0.00 +0.024 C BRANCH 41 45 ATOM 45 N LIG 1 7.642 1.057 1.629 0.00 0.00 -0.323 NA ATOM 46 H LIG 1 8.402 0.418 1.859 0.00 0.00 +0.119 HD ATOM 47 H LIG 1 6.961 0.987 2.384 0.00 0.00 +0.119 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 11