REMARK Name = BDB054418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.115 -0.141 1.356 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.252 1.225 1.632 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.146 2.074 1.562 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.116 1.579 1.225 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.259 0.218 0.954 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.152 -0.636 1.021 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.313 -1.058 1.423 0.00 0.00 +0.146 C BRANCH 7 9 ATOM 8 C LIG 1 -4.555 -0.283 0.805 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.306 -0.734 0.407 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -4.837 -0.008 1.967 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.441 -0.179 -0.265 0.00 0.00 -0.411 OA BRANCH 11 15 ATOM 12 C LIG 1 -9.359 1.001 0.600 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -8.908 -0.258 1.010 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -7.596 -0.655 0.738 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -6.740 0.217 0.069 0.00 0.00 +0.133 A ATOM 16 C LIG 1 -7.178 1.464 -0.364 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -8.489 1.854 -0.090 0.00 0.00 +0.049 A BRANCH 12 19 ATOM 18 C LIG 1 -11.518 0.706 1.548 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -10.614 1.508 0.799 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 8 11 BRANCH 9 20 ATOM 20 C LIG 1 -3.019 -1.097 -0.983 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -3.427 -2.532 -1.282 0.00 0.00 +0.322 C ATOM 22 O LIG 1 -3.726 -3.402 -0.480 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -3.396 -2.808 -2.603 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -3.671 -3.747 -2.658 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 2.104 2.523 1.189 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.448 2.089 0.964 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 3.756 2.028 -0.531 0.00 0.00 +0.100 C BRANCH 27 28 ATOM 28 C LIG 1 5.128 1.529 -0.793 0.00 0.00 +0.086 A ATOM 29 C LIG 1 6.255 2.213 -1.194 0.00 0.00 +0.126 A ATOM 30 C LIG 1 6.559 3.618 -1.515 0.00 0.00 +0.088 C ATOM 31 O LIG 1 7.277 1.312 -1.299 0.00 0.00 -0.440 OA ATOM 32 C LIG 1 6.711 0.111 -0.952 0.00 0.00 +0.228 A ATOM 33 N LIG 1 5.431 0.195 -0.639 0.00 0.00 -0.214 NA BRANCH 32 34 ATOM 34 C LIG 1 7.581 -1.062 -0.977 0.00 0.00 +0.037 A ATOM 35 C LIG 1 8.935 -0.977 -1.340 0.00 0.00 +0.017 A ATOM 36 C LIG 1 9.746 -2.117 -1.359 0.00 0.00 +0.046 A ATOM 37 C LIG 1 9.201 -3.349 -1.014 0.00 0.00 +0.117 A ATOM 38 C LIG 1 7.866 -3.459 -0.650 0.00 0.00 +0.046 A ATOM 39 C LIG 1 7.059 -2.319 -0.632 0.00 0.00 +0.017 A BRANCH 37 40 ATOM 40 O LIG 1 9.954 -4.486 -1.020 0.00 0.00 -0.507 OA ATOM 41 H LIG 1 10.859 -4.259 -1.289 0.00 0.00 +0.292 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 14