REMARK Name = BDB040121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.143 -1.188 -0.566 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.662 -0.072 -0.738 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.378 1.095 -0.933 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.051 -0.544 -0.651 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.220 0.188 -0.754 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.437 -0.499 -0.640 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.433 -1.896 -0.408 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.232 -2.627 -0.304 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.042 -1.919 -0.432 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.627 -2.405 -0.367 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.438 -2.568 -0.366 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.095 -2.471 -0.386 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -1.549 -1.251 -0.567 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.341 -0.117 -0.735 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.747 -0.196 -0.743 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.277 -1.480 -0.559 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -4.686 1.116 -0.907 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.985 0.971 -1.787 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.148 1.412 -2.999 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.229 2.150 -2.011 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -4.913 1.790 0.464 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.839 1.028 1.356 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.081 1.450 1.760 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.735 2.693 1.450 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.586 0.459 2.543 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.713 -0.515 2.634 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.609 -0.149 1.905 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 29 ATOM 28 C LIG 1 -4.825 -3.867 1.579 0.00 0.00 +0.091 C ATOM 29 S LIG 1 -4.105 -4.187 -0.054 0.00 0.00 -0.109 S ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 3.230 -4.113 -0.062 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.585 -4.448 1.088 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.606 -4.798 -1.058 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.478 -4.649 0.038 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.745 0.261 -0.724 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.018 0.941 0.541 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.884 0.276 1.303 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.331 1.607 0.546 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.463 0.555 0.714 0.00 0.00 +0.022 C ATOM 39 C LIG 1 9.042 1.447 1.833 0.00 0.00 +0.004 C ATOM 40 C LIG 1 7.625 2.033 2.017 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.495 2.709 -0.486 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9