REMARK Name = BDB060163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.680 -1.161 0.577 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.356 -1.422 1.025 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.100 -2.518 1.745 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.453 -2.602 2.082 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.348 -1.603 1.681 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.911 -0.518 0.917 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.554 -0.425 0.629 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.190 0.628 -0.118 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -1.626 0.293 0.295 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.814 -1.681 1.396 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.056 -5.263 1.952 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.761 -3.908 2.136 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.077 -3.168 1.154 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.699 -3.822 -0.029 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.989 -5.174 -0.215 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.666 -5.893 0.772 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.112 -7.204 2.830 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -4.718 -5.847 2.996 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.119 -0.879 1.108 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.640 -1.021 -0.193 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.167 -1.623 -0.862 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -4.606 -0.113 1.933 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.987 -0.270 -0.785 0.00 0.00 +0.074 S ATOM 24 O LIG 1 -6.110 -0.713 -2.159 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -7.081 -0.424 0.145 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.496 1.437 -0.825 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -5.812 2.275 0.246 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -5.434 3.619 0.205 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -4.748 4.135 -0.907 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -4.457 3.283 -1.985 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -4.832 1.938 -1.949 0.00 0.00 +0.029 A BRANCH 29 32 ATOM 32 C LIG 1 -4.355 5.594 -0.938 0.00 0.00 +0.417 C ATOM 33 F LIG 1 -5.430 6.421 -1.053 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.525 5.910 -1.970 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.703 5.981 0.194 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 36 ATOM 36 N LIG 1 2.884 0.496 0.611 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 3.091 0.873 -1.045 0.00 0.00 +0.076 S ATOM 38 O LIG 1 2.224 1.996 -1.340 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 2.973 -0.335 -1.837 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 4.819 1.401 -1.138 0.00 0.00 +0.115 A ATOM 41 C LIG 1 5.168 2.760 -1.338 0.00 0.00 -0.023 A ATOM 42 C LIG 1 4.181 3.885 -1.498 0.00 0.00 +0.046 C ATOM 43 C LIG 1 6.532 3.109 -1.407 0.00 0.00 +0.008 A ATOM 44 C LIG 1 7.542 2.155 -1.285 0.00 0.00 -0.050 A ATOM 45 C LIG 1 8.985 2.548 -1.405 0.00 0.00 +0.044 C ATOM 46 C LIG 1 7.188 0.817 -1.115 0.00 0.00 +0.008 A ATOM 47 C LIG 1 5.840 0.419 -1.028 0.00 0.00 -0.023 A ATOM 48 C LIG 1 5.580 -1.055 -0.860 0.00 0.00 +0.046 C ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 2.904 1.643 1.561 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 4.292 2.112 1.912 0.00 0.00 +0.324 C ATOM 51 O LIG 1 4.634 3.275 2.059 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 5.175 1.113 2.119 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 6.027 1.571 2.275 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 6 36 TORSDOF 13