REMARK Name = BDB033142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.876 0.875 -0.959 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.669 1.687 -1.191 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.489 1.173 -0.364 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.224 -0.298 -0.699 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.036 -0.894 -0.041 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.770 -0.506 -1.238 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.542 -0.568 -2.013 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.491 -1.128 -0.490 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.639 -0.536 -1.313 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.892 -1.285 -1.633 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.153 -0.702 -1.722 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.159 -1.519 -2.201 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.998 -2.816 -2.524 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.754 -3.285 -2.365 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.687 -2.584 -1.955 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.486 0.605 -1.481 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.057 1.185 -0.309 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.338 0.702 0.978 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -3.811 1.351 2.103 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.095 2.529 1.936 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -2.606 3.162 3.009 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.881 3.065 0.671 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.363 2.393 -0.454 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.059 -0.555 1.210 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.458 -0.627 1.096 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -4.349 -1.516 1.507 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.399 0.522 1.165 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.485 1.325 -0.131 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.194 1.425 2.381 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.029 -1.993 1.221 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.425 -2.300 2.668 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.187 -2.268 0.255 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 4.017 1.435 -1.711 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 8.027 0.829 -0.228 0.00 0.00 +0.102 C ATOM 35 C LIG 1 7.713 1.030 -1.726 0.00 0.00 +0.180 C ATOM 36 O LIG 1 6.417 1.599 -1.972 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.396 0.987 -1.178 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.598 1.381 0.293 0.00 0.00 +0.034 C ATOM 39 C LIG 1 7.067 1.638 0.642 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.917 -0.599 0.167 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 7.016 -1.054 0.019 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.179 -1.640 -0.206 0.00 0.00 +0.029 S ATOM 43 O LIG 1 10.046 -0.990 -1.163 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 8.539 -2.905 -0.498 0.00 0.00 -0.158 OA BRANCH 42 46 ATOM 45 C LIG 1 10.595 -0.501 1.885 0.00 0.00 +0.029 C ATOM 46 C LIG 1 10.025 -1.805 1.363 0.00 0.00 +0.181 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11