REMARK Name = BDB034933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 -0.742 0.104 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.180 -0.350 1.010 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.533 -0.709 0.726 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.530 -0.336 1.667 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.246 0.386 2.823 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.944 0.754 3.085 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.836 -1.427 -0.476 0.00 0.00 +0.074 A ATOM 8 C LIG 1 0.810 -1.841 -1.345 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -0.067 0.389 2.196 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.509 -1.485 -1.045 0.00 0.00 +0.012 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 3.201 -1.714 -0.861 0.00 0.00 -0.104 N ATOM 12 C LIG 1 3.912 -2.645 -0.095 0.00 0.00 +0.425 C ATOM 13 O LIG 1 5.126 -2.715 0.005 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 3.965 -0.626 -1.908 0.00 0.00 +0.084 S ATOM 15 O LIG 1 2.983 -0.060 -2.813 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 5.158 -1.243 -2.452 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 4.498 0.696 -0.844 0.00 0.00 +0.109 A ATOM 18 C LIG 1 5.732 0.607 -0.197 0.00 0.00 +0.032 A ATOM 19 C LIG 1 6.143 1.649 0.636 0.00 0.00 +0.047 A ATOM 20 C LIG 1 5.342 2.783 0.812 0.00 0.00 +0.120 A ATOM 21 C LIG 1 4.124 2.876 0.136 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.704 1.837 -0.701 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 5.861 3.720 1.663 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 5.104 4.909 1.848 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 3.166 -3.534 0.599 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 3.853 -4.057 1.064 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 -2.342 -0.437 0.275 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 -2.682 1.251 -0.185 0.00 0.00 +0.014 S ATOM 29 O LIG 1 -2.245 2.176 0.845 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 -2.242 1.448 -1.558 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 -7.250 1.512 -0.399 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -6.571 2.039 0.702 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.176 1.962 0.773 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.464 1.341 -0.255 0.00 0.00 +0.090 A ATOM 35 C LIG 1 -5.130 0.831 -1.372 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -6.522 0.913 -1.433 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 -9.389 2.171 0.403 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -8.604 1.520 -0.588 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -2.931 -0.812 1.599 0.00 0.00 +0.334 C ATOM 40 O LIG 1 -3.540 -0.115 2.391 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.765 -2.127 1.881 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -3.173 -2.248 2.767 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 C LIG 1 1.043 -2.707 -2.569 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 0.916 -4.190 -2.224 0.00 0.00 +0.125 C BRANCH 44 45 ATOM 45 C LIG 1 1.013 -5.056 -3.455 0.00 0.00 +0.305 C ATOM 46 O LIG 1 0.964 -4.656 -4.607 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 1.126 -6.371 -3.152 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 1.142 -6.557 -2.195 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 15