REMARK Name = BDB041799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.314 -0.408 -0.432 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.071 -1.179 0.668 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.692 -0.235 1.724 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.602 -0.503 2.925 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.433 0.874 1.245 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.129 1.303 -0.061 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.689 2.324 -0.830 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.845 2.677 -1.845 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.949 1.691 -1.891 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.092 0.797 -0.820 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.496 -0.021 -0.453 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.186 -0.434 -0.747 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.924 0.070 -0.041 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.689 0.989 0.993 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.607 1.417 1.286 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.691 0.928 0.559 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.656 -0.539 -1.268 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.054 -0.935 -0.972 0.00 0.00 +0.242 C ATOM 19 N LIG 1 3.793 -0.870 -0.443 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.629 -1.215 0.493 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.339 -0.704 -2.137 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 6.053 -2.592 0.444 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.086 -1.311 0.029 0.00 0.00 +0.027 C BRANCH 23 24 ATOM 24 C LIG 1 7.093 -0.240 0.496 0.00 0.00 +0.046 C ATOM 25 C LIG 1 7.056 1.038 -0.375 0.00 0.00 +0.033 C ATOM 26 C LIG 1 6.567 0.165 1.905 0.00 0.00 +0.033 C BRANCH 24 27 ATOM 27 N LIG 1 8.482 -0.814 0.589 0.00 0.00 -0.289 NA ATOM 28 C LIG 1 8.984 -1.324 -0.699 0.00 0.00 +0.106 C BRANCH 27 29 ATOM 29 C LIG 1 9.443 0.065 1.314 0.00 0.00 +0.108 C ATOM 30 C LIG 1 10.756 -0.672 1.627 0.00 0.00 +0.181 C ATOM 31 O LIG 1 11.476 0.090 0.623 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 10.331 0.965 0.444 0.00 0.00 +0.181 C ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -5.989 2.897 -0.794 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.075 2.185 -0.276 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.349 2.758 -0.273 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -8.544 4.031 -0.802 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.471 4.730 -1.353 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.197 4.161 -1.361 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -4.178 -1.976 0.130 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -5.106 -1.570 0.069 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.980 -3.137 -0.575 0.00 0.00 +0.264 C ATOM 42 O LIG 1 -2.886 -3.672 -0.714 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.214 -3.635 -1.187 0.00 0.00 +0.133 A ATOM 44 N LIG 1 -6.410 -2.918 -1.083 0.00 0.00 -0.231 NA ATOM 45 C LIG 1 -7.383 -3.545 -1.729 0.00 0.00 +0.182 A ATOM 46 S LIG 1 -6.903 -5.015 -2.498 0.00 0.00 -0.071 S ATOM 47 C LIG 1 -5.308 -4.803 -1.919 0.00 0.00 +0.080 A BRANCH 45 48 ATOM 48 C LIG 1 -8.816 -3.092 -1.850 0.00 0.00 +0.441 C ATOM 49 F LIG 1 -9.076 -1.990 -1.094 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -9.697 -4.047 -1.448 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -9.143 -2.766 -3.128 0.00 0.00 -0.164 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -5.033 1.747 2.263 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.206 1.110 3.002 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12