REMARK Name = BDB030715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 -1.505 0.569 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.061 -2.754 -0.093 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.180 -3.385 -0.233 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.343 -2.790 0.264 0.00 0.00 +0.030 A ATOM 5 C LIG 1 2.277 -1.551 0.916 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.036 -0.911 1.071 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.262 -3.315 -0.589 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.298 -3.375 -2.070 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.518 -4.194 -2.544 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.551 -5.592 -2.057 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.217 -6.546 -3.110 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.677 -5.782 -0.879 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.665 -4.575 0.086 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 3.453 -0.930 1.418 0.00 0.00 -0.219 N ATOM 15 N LIG 1 3.417 0.246 2.083 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 4.653 0.577 2.428 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 5.508 -0.387 1.964 0.00 0.00 +0.167 A ATOM 18 C LIG 1 4.760 -1.359 1.327 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 6.953 -0.308 2.162 0.00 0.00 +0.266 C ATOM 20 N LIG 1 7.699 -1.234 1.455 0.00 0.00 -0.310 N ATOM 21 H LIG 1 7.240 -1.847 0.799 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 7.478 0.533 2.885 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 9.149 -1.252 1.497 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 9.784 -0.457 0.355 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 9.677 1.061 0.559 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 10.428 1.817 -0.458 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 10.488 3.259 -0.115 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.449 4.111 -0.861 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.588 4.048 -2.288 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.182 2.823 -2.738 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.861 1.638 -1.815 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -1.787 0.226 1.285 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -1.416 -0.939 0.662 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.115 -1.542 0.227 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.087 0.990 1.932 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -5.906 1.151 1.084 0.00 0.00 +0.120 A ATOM 37 N LIG 1 -5.211 1.078 -0.066 0.00 0.00 -0.227 NA ATOM 38 C LIG 1 -3.868 0.800 -0.019 0.00 0.00 +0.158 A ATOM 39 C LIG 1 -3.224 0.543 1.188 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -3.955 0.628 2.374 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -5.312 0.931 2.319 0.00 0.00 +0.044 A BRANCH 38 42 ATOM 42 C LIG 1 -3.104 0.775 -1.329 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -2.845 -0.497 -1.750 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -3.772 1.365 -2.364 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -1.900 1.408 -1.277 0.00 0.00 -0.164 F ENDBRANCH 38 42 BRANCH 36 46 ATOM 46 N LIG 1 -7.260 1.439 0.950 0.00 0.00 -0.325 N ATOM 47 H LIG 1 -7.414 1.526 -0.055 0.00 0.00 +0.148 HD BRANCH 46 48 ATOM 48 C LIG 1 -7.676 2.657 1.635 0.00 0.00 +0.138 C BRANCH 48 52 ATOM 49 C LIG 1 -11.625 3.746 0.236 0.00 0.00 +0.120 A ATOM 50 C LIG 1 -11.465 2.766 1.218 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -10.191 2.412 1.672 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -9.055 3.047 1.157 0.00 0.00 -0.030 A ATOM 53 C LIG 1 -9.219 4.025 0.166 0.00 0.00 +0.009 A ATOM 54 C LIG 1 -10.496 4.374 -0.290 0.00 0.00 +0.046 A BRANCH 49 56 ATOM 55 C LIG 1 -13.136 4.932 -1.165 0.00 0.00 +0.277 C ATOM 56 O LIG 1 -12.923 3.996 -0.116 0.00 0.00 -0.495 OA ENDBRANCH 49 56 ENDBRANCH 48 52 ENDBRANCH 46 48 ENDBRANCH 36 46 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 14