REMARK Name = BDB053500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.959 -0.752 0.211 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.100 -0.609 -0.648 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -3.825 -1.127 -0.238 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.357 -0.384 1.650 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.708 1.090 1.979 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.700 1.800 1.039 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.903 1.148 0.868 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.987 0.180 1.166 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.502 2.920 0.575 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -6.074 1.803 0.319 0.00 0.00 +0.111 C BRANCH 10 11 ATOM 11 C LIG 1 -6.298 1.673 -1.210 0.00 0.00 -0.005 C ATOM 12 C LIG 1 -5.195 2.422 -1.985 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -7.642 2.360 -1.547 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -6.320 0.216 -1.717 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 -7.264 -0.656 -0.991 0.00 0.00 -0.180 NA ATOM 16 H LIG 1 -8.002 -0.191 -0.464 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 S LIG 1 -6.689 -1.990 -0.188 0.00 0.00 +0.092 S ATOM 18 O LIG 1 -7.796 -2.554 0.534 0.00 0.00 -0.142 OA ATOM 19 O LIG 1 -5.428 -1.657 0.427 0.00 0.00 -0.142 OA BRANCH 17 20 ATOM 20 N LIG 1 -6.391 -2.938 -1.507 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 -5.660 -2.586 -2.116 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.254 -3.220 -1.968 0.00 0.00 +0.145 HD ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.456 1.939 2.363 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -1.842 3.195 3.159 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -0.535 2.326 1.207 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -1.481 -2.235 0.085 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 -1.253 -2.572 -1.329 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 -1.366 -3.574 -1.468 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -1.981 -2.109 -1.879 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -0.266 -2.634 0.953 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 0.988 -1.712 0.944 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 2.018 -2.053 2.087 0.00 0.00 -0.014 C ATOM 33 C LIG 1 2.571 -0.766 2.722 0.00 0.00 +0.007 C ATOM 34 C LIG 1 1.492 -2.936 3.226 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 1.687 -1.744 -0.447 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 5.081 -0.003 -0.761 0.00 0.00 +0.162 A ATOM 37 C LIG 1 4.687 1.314 -1.071 0.00 0.00 +0.162 A ATOM 38 C LIG 1 3.327 1.615 -1.187 0.00 0.00 +0.049 A ATOM 39 C LIG 1 2.365 0.623 -0.992 0.00 0.00 +0.007 A ATOM 40 C LIG 1 2.743 -0.685 -0.671 0.00 0.00 -0.043 A ATOM 41 C LIG 1 4.107 -0.992 -0.569 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 5.700 2.227 -1.234 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 5.342 3.535 -1.655 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 6.433 -0.216 -0.661 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 6.892 -1.545 -0.432 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 8.421 -1.541 -0.418 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 9.041 -1.631 -1.815 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 8.964 0.638 -2.526 0.00 0.00 +0.193 C ATOM 49 O LIG 1 8.526 -0.695 -2.752 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 24