REMARK Name = BDB047754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 -0.147 -0.285 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.746 -0.112 -0.669 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -1.666 -0.457 0.330 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -3.022 -0.428 0.033 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.498 -0.064 -1.231 0.00 0.00 +0.164 A ATOM 6 C LIG 1 -2.586 0.243 -2.250 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -1.296 -0.815 1.562 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.017 -0.832 1.812 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -1.220 0.225 -1.964 0.00 0.00 +0.062 A ATOM 10 N LIG 1 0.985 -0.505 0.956 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.597 0.242 -1.225 0.00 0.00 -0.278 N ATOM 12 H LIG 1 1.403 1.173 -1.569 0.00 0.00 +0.155 HD BRANCH 11 15 ATOM 13 C LIG 1 5.347 -0.019 -1.306 0.00 0.00 +0.020 A ATOM 14 S LIG 1 4.077 1.019 -1.801 0.00 0.00 -0.057 S ATOM 15 C LIG 1 2.912 -0.062 -1.114 0.00 0.00 +0.164 A ATOM 16 N LIG 1 3.433 -1.152 -0.595 0.00 0.00 -0.233 NA ATOM 17 C LIG 1 4.810 -1.117 -0.667 0.00 0.00 +0.124 A BRANCH 13 18 ATOM 18 C LIG 1 6.776 0.301 -1.596 0.00 0.00 +0.140 C BRANCH 18 21 ATOM 19 N LIG 1 8.845 0.427 -0.350 0.00 0.00 -0.285 N ATOM 20 H LIG 1 9.188 -0.052 -1.173 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 7.501 0.785 -0.343 0.00 0.00 +0.222 C ATOM 22 O LIG 1 6.939 1.443 0.526 0.00 0.00 -0.275 OA BRANCH 19 25 ATOM 23 C LIG 1 12.144 0.483 1.325 0.00 0.00 +0.122 A ATOM 24 C LIG 1 11.128 0.274 0.388 0.00 0.00 +0.069 A ATOM 25 C LIG 1 9.809 0.683 0.651 0.00 0.00 +0.037 A ATOM 26 C LIG 1 9.521 1.298 1.869 0.00 0.00 +0.023 A ATOM 27 C LIG 1 10.532 1.504 2.812 0.00 0.00 +0.005 A ATOM 28 C LIG 1 11.836 1.097 2.539 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 13.852 -0.416 -0.069 0.00 0.00 +0.277 C ATOM 30 O LIG 1 13.459 0.132 1.183 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 O LIG 1 -3.122 0.563 -3.470 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -2.233 0.697 -4.570 0.00 0.00 +0.277 C ENDBRANCH 6 31 BRANCH 5 33 ATOM 33 O LIG 1 -4.827 -0.041 -1.570 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.782 0.201 -0.534 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -6.469 -1.109 -0.154 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -7.380 -0.977 1.071 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -8.469 0.007 0.909 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -9.570 -0.515 0.048 0.00 0.00 +0.082 C ATOM 39 C LIG 1 -10.466 -1.338 0.970 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -10.181 -0.824 2.376 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -9.127 0.260 2.207 0.00 0.00 +0.085 C BRANCH 38 42 ATOM 42 C LIG 1 -10.347 0.656 -0.593 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 O LIG 1 -9.441 1.518 -1.277 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 -8.674 1.589 -0.674 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 14