REMARK Name = BDB008406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.827 -2.135 0.750 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.172 -2.594 -0.470 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.845 -1.859 -0.646 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.914 -2.062 0.572 0.00 0.00 +0.073 C ATOM 5 O LIG 1 0.107 -3.018 0.203 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.331 -2.320 -0.087 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.019 -0.834 -0.092 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.134 -0.784 0.898 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -1.663 -2.618 1.792 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.020 -1.945 1.951 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.396 -0.025 0.562 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.607 -0.095 1.688 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.446 -0.781 1.770 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.997 -1.404 0.670 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.654 -1.332 -0.496 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.806 -0.630 -0.529 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -9.515 3.750 1.006 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.232 2.446 1.395 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.203 1.394 1.696 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.664 0.785 0.446 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.822 0.195 -0.302 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.915 -1.008 -0.949 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -9.200 -1.721 -1.003 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -11.162 -1.133 -1.526 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.898 0.005 -1.191 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -13.229 0.108 -1.637 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -13.773 -0.921 -2.414 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -13.013 -2.043 -2.740 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.693 -2.173 -2.299 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -11.050 0.822 -0.397 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.333 2.102 0.324 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -9.685 0.428 2.726 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -11.082 -0.220 2.703 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -12.047 0.719 2.870 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -11.186 -1.051 3.780 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.166 0.106 0.303 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.201 0.288 -0.729 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.012 1.506 -0.469 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.360 1.265 0.255 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.198 0.342 -0.533 0.00 0.00 -0.318 N ATOM 41 C LIG 1 7.573 0.470 -0.407 0.00 0.00 +0.073 A ATOM 42 C LIG 1 8.128 1.479 0.442 0.00 0.00 +0.142 A ATOM 43 O LIG 1 7.346 2.396 1.116 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 9.501 1.610 0.660 0.00 0.00 +0.061 A ATOM 45 C LIG 1 10.324 0.739 -0.014 0.00 0.00 +0.045 A ATOM 46 C LIG 1 11.788 0.650 -0.005 0.00 0.00 +0.248 C ATOM 47 N LIG 1 12.129 -0.432 -0.798 0.00 0.00 -0.282 N ATOM 48 C LIG 1 10.970 -0.994 -1.478 0.00 0.00 +0.144 C ATOM 49 O LIG 1 12.524 1.424 0.572 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.836 -0.234 -0.878 0.00 0.00 -0.016 A ATOM 51 C LIG 1 8.470 -0.375 -1.085 0.00 0.00 +0.032 A ATOM 52 C LIG 1 5.509 -0.618 -1.399 0.00 0.00 +0.121 C ATOM 53 C LIG 1 6.094 2.594 0.450 0.00 0.00 +0.252 C ATOM 54 C LIG 1 4.075 -0.899 -0.881 0.00 0.00 +0.103 C BRANCH 47 55 ATOM 55 C LIG 1 13.484 -0.790 -1.202 0.00 0.00 +0.163 C ATOM 56 C LIG 1 14.061 0.278 -2.131 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.539 0.558 -3.211 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.170 0.956 -1.694 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.520 1.672 -2.315 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.758 0.918 -0.458 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.705 1.659 -0.197 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.185 -0.035 0.559 0.00 0.00 +0.098 C ATOM 63 C LIG 1 14.429 -1.191 -0.071 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7