REMARK Name = BDB050879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.452 -0.759 -0.539 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.534 0.731 -0.819 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.886 -0.457 -1.077 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.168 -1.013 -1.874 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.045 1.607 -0.103 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.873 0.955 -1.567 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 3.618 2.056 -0.943 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.272 2.977 -1.181 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.160 1.964 0.325 0.00 0.00 +0.229 C ATOM 10 O LIG 1 4.195 0.934 0.994 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 4.679 3.294 0.865 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N LIG 1 5.652 3.065 1.942 0.00 0.00 -0.171 NA ATOM 13 H LIG 1 5.417 2.269 2.536 0.00 0.00 +0.150 HD BRANCH 12 14 ATOM 14 S LIG 1 7.265 3.128 1.553 0.00 0.00 +0.098 S ATOM 15 O LIG 1 7.497 4.351 0.825 0.00 0.00 -0.141 OA ATOM 16 O LIG 1 8.011 2.790 2.741 0.00 0.00 -0.141 OA BRANCH 14 17 ATOM 17 N LIG 1 7.382 1.843 0.472 0.00 0.00 -0.162 NA ATOM 18 C LIG 1 8.559 1.958 -0.454 0.00 0.00 +0.138 C ATOM 19 C LIG 1 8.891 0.600 -1.076 0.00 0.00 +0.177 C ATOM 20 O LIG 1 9.281 -0.382 -0.105 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 8.659 -0.187 1.175 0.00 0.00 +0.177 C ATOM 22 C LIG 1 7.280 0.470 1.073 0.00 0.00 +0.138 C ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 3.712 -0.288 -1.937 0.00 0.00 +0.058 C BRANCH 23 25 ATOM 24 C LIG 1 5.028 -2.178 -0.953 0.00 0.00 +0.004 C ATOM 25 C LIG 1 4.021 -1.298 -0.866 0.00 0.00 -0.032 C ENDBRANCH 23 25 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.491 -0.357 -1.610 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -2.979 -0.463 -1.207 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -3.867 -0.061 -2.407 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -5.132 0.715 -2.034 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -5.761 0.199 -0.733 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -4.782 0.186 0.456 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -3.319 0.356 0.044 0.00 0.00 +0.004 C BRANCH 30 33 ATOM 33 C LIG 1 -7.100 0.866 -0.414 0.00 0.00 -0.037 A ATOM 34 C LIG 1 -7.262 2.249 -0.080 0.00 0.00 -0.014 A ATOM 35 C LIG 1 -8.572 2.740 0.170 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -8.778 4.092 0.496 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -7.710 4.982 0.585 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.422 4.528 0.352 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.676 1.881 0.092 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -9.514 0.538 -0.224 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.204 3.185 0.029 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -8.241 0.038 -0.476 0.00 0.00 +0.004 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 43 ATOM 43 C LIG 1 -0.528 -2.263 -0.147 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 O LIG 1 -0.021 -3.055 -1.234 0.00 0.00 -0.387 OA ATOM 45 H LIG 1 0.945 -3.119 -1.119 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 0.229 -2.551 1.171 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 -0.403 -1.858 2.247 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 0.180 -1.918 3.024 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 0.412 -4.038 1.532 0.00 0.00 +0.037 C BRANCH 49 50 ATOM 50 C LIG 1 -0.819 -4.953 1.728 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -1.423 -5.452 0.415 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -1.901 -4.365 2.631 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 18