REMARK Name = BDB046439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.672 -1.485 -1.566 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.329 -1.378 0.095 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -1.658 -0.748 -0.970 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.018 0.553 -1.331 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.042 1.225 -0.651 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -3.725 0.607 0.400 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -3.354 -0.691 0.771 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 -4.798 1.298 1.111 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -5.838 2.119 0.577 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -6.556 2.518 1.690 0.00 0.00 +0.168 A ATOM 11 C LIG 1 -7.676 3.346 1.654 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -8.083 3.783 0.390 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -7.395 3.395 -0.764 0.00 0.00 +0.001 A ATOM 14 O LIG 1 -6.003 1.973 2.802 0.00 0.00 -0.354 OA ATOM 15 C LIG 1 -6.270 2.560 -0.690 0.00 0.00 +0.014 A ATOM 16 N LIG 1 -4.912 1.202 2.448 0.00 0.00 -0.077 NA ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -1.980 -2.785 0.531 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -4.059 -3.977 -0.346 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.540 -3.877 -0.387 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.047 -0.946 -2.672 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.227 -0.092 -2.223 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.145 -0.838 -1.258 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.275 -0.001 -1.000 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.208 -0.470 -0.117 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.270 0.408 0.126 0.00 0.00 +0.054 A ATOM 26 C LIG 1 6.309 0.064 1.004 0.00 0.00 -0.003 A ATOM 27 C LIG 1 6.265 -1.179 1.645 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.207 -2.058 1.408 0.00 0.00 +0.004 A ATOM 29 C LIG 1 4.182 -1.706 0.527 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 7.419 0.986 1.224 0.00 0.00 +0.084 A ATOM 31 C LIG 1 8.271 1.501 0.322 0.00 0.00 +0.208 A ATOM 32 N LIG 1 9.193 2.347 0.851 0.00 0.00 -0.287 N ATOM 33 H LIG 1 9.894 2.804 0.289 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 9.122 2.544 2.207 0.00 0.00 +0.291 A ATOM 35 O LIG 1 9.844 3.252 2.888 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 7.778 1.571 2.827 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 8.335 1.281 -1.016 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 7.662 0.614 -1.243 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11