REMARK Name = BDB033256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.221 0.344 1.006 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.333 1.487 1.246 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.207 1.631 0.220 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.518 0.298 -0.009 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.060 0.419 -0.121 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.982 -0.482 -1.235 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.608 -0.145 -1.493 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.032 -0.801 0.945 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.491 -0.924 0.823 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.940 -0.682 -2.249 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.307 -0.622 -2.003 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.143 -0.793 -3.090 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.709 -1.067 -4.333 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.379 -1.145 -4.463 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.477 -0.969 -3.487 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.856 -0.340 -0.786 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.056 -1.376 0.105 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.443 -1.014 1.408 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.607 -1.974 2.410 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.432 -3.312 2.088 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.602 -4.245 3.032 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.082 -3.700 0.798 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.888 -2.734 -0.195 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.600 0.406 1.775 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.730 1.096 1.320 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -6.816 2.544 1.616 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -5.683 3.333 0.949 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -8.160 3.160 1.166 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.334 2.465 1.593 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -9.122 1.093 1.925 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -8.020 0.405 1.099 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -8.376 0.312 -0.385 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -4.709 0.904 2.458 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.177 0.612 -0.081 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.302 -0.422 -0.252 0.00 0.00 +0.102 C ATOM 36 C LIG 1 6.407 0.592 -0.986 0.00 0.00 +0.180 C ATOM 37 O LIG 1 5.157 -0.013 -1.326 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.357 -0.385 -0.189 0.00 0.00 +0.132 C ATOM 39 C LIG 1 5.165 -0.496 1.113 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.523 -1.143 0.860 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.765 -1.412 -1.252 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 7.033 -1.997 -1.655 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 9.197 -2.239 -0.975 0.00 0.00 +0.076 S ATOM 44 O LIG 1 9.293 -2.571 0.429 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 9.292 -3.251 -2.008 0.00 0.00 -0.152 OA BRANCH 43 50 ATOM 46 C LIG 1 12.223 1.988 -0.462 0.00 0.00 +0.073 C ATOM 47 C LIG 1 11.753 0.681 -1.002 0.00 0.00 +0.077 A ATOM 48 S LIG 1 12.640 -0.105 -2.248 0.00 0.00 -0.079 S ATOM 49 C LIG 1 11.524 -1.405 -2.214 0.00 0.00 +0.095 A ATOM 50 C LIG 1 10.537 -1.152 -1.280 0.00 0.00 +0.201 A ATOM 51 N LIG 1 10.665 0.061 -0.599 0.00 0.00 -0.225 NA ENDBRANCH 43 50 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9