REMARK Name = BDB050888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.403 0.352 -0.735 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.485 -0.351 -0.043 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.579 -0.225 0.958 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.358 -1.196 -0.692 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -2.275 -1.457 -1.886 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.418 -1.768 0.231 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 -4.359 -2.730 -0.496 0.00 0.00 +0.012 C BRANCH 7 8 ATOM 8 C LIG 1 -5.360 -3.432 0.440 0.00 0.00 -0.017 C ATOM 9 C LIG 1 -6.160 -4.475 -0.345 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -6.316 -2.449 1.116 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.121 1.517 0.134 0.00 0.00 +0.028 C BRANCH 11 12 ATOM 12 C LIG 1 -0.922 2.613 0.456 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -1.422 3.340 -0.804 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -2.378 4.483 -0.466 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.762 5.465 0.523 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.278 4.755 1.781 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.312 3.622 1.448 0.00 0.00 +0.003 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 0.720 -0.618 -1.226 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 O LIG 1 1.703 0.150 -1.937 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 1.955 -0.387 -2.722 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 1.421 -1.402 -0.095 0.00 0.00 +0.167 C BRANCH 21 22 ATOM 22 O LIG 1 2.324 -0.561 0.629 0.00 0.00 -0.388 OA ATOM 23 H LIG 1 2.783 -0.030 -0.057 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 2.131 -2.687 -0.511 0.00 0.00 +0.218 C BRANCH 24 25 ATOM 25 S LIG 1 3.336 -2.571 -1.818 0.00 0.00 +0.032 S ATOM 26 O LIG 1 2.700 -2.024 -2.999 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 4.061 -3.820 -1.889 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 N LIG 1 4.412 -1.390 -1.298 0.00 0.00 -0.194 NA ATOM 29 H LIG 1 4.780 -0.871 -2.098 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 5.418 -1.787 -0.295 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 6.317 -0.600 0.052 0.00 0.00 +0.017 C BRANCH 31 33 ATOM 32 C LIG 1 6.524 1.640 1.189 0.00 0.00 +0.004 C ATOM 33 C LIG 1 5.574 0.531 0.766 0.00 0.00 -0.002 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 16