REMARK Name = BDB054278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -0.395 -0.303 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -0.932 0.952 -0.503 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.440 1.268 -0.630 0.00 0.00 +0.095 A ATOM 4 N LIG 1 0.854 2.537 -0.851 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -0.057 3.529 -0.905 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -1.412 3.323 -0.781 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.374 0.219 -0.542 0.00 0.00 +0.078 A ATOM 8 C LIG 1 0.972 -1.102 -0.320 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.850 2.021 -0.585 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.377 -1.412 -0.209 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.747 -0.718 -0.225 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -3.236 -1.270 1.321 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -3.022 -2.704 1.355 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.688 -0.398 2.336 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -7.736 -0.472 1.252 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -7.256 -1.787 1.280 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.885 -2.046 1.306 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -4.990 -0.976 1.292 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -5.455 0.342 1.276 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -6.830 0.591 1.252 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -9.645 0.946 1.260 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -9.099 -0.367 1.227 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -3.266 -1.536 -1.361 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -3.289 -0.748 -2.647 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -2.704 -1.037 -3.679 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.064 0.356 -2.590 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -3.967 0.761 -3.478 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 2.810 0.437 -0.600 0.00 0.00 -0.190 N BRANCH 28 29 ATOM 29 S LIG 1 3.450 1.027 0.882 0.00 0.00 +0.075 S ATOM 30 O LIG 1 2.809 0.338 1.985 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 3.523 2.473 0.842 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 5.125 0.417 0.841 0.00 0.00 +0.109 A ATOM 33 C LIG 1 6.188 1.287 0.596 0.00 0.00 +0.032 A ATOM 34 C LIG 1 7.489 0.782 0.571 0.00 0.00 +0.047 A ATOM 35 C LIG 1 7.737 -0.575 0.809 0.00 0.00 +0.120 A ATOM 36 C LIG 1 6.666 -1.433 1.074 0.00 0.00 +0.047 A ATOM 37 C LIG 1 5.359 -0.938 1.095 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 9.055 -0.932 0.751 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 9.374 -2.278 1.085 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.290 1.145 -1.825 0.00 0.00 +0.251 C BRANCH 40 41 ATOM 41 C LIG 1 4.630 0.656 -2.310 0.00 0.00 +0.324 C ATOM 42 O LIG 1 5.505 1.346 -2.813 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 4.806 -0.678 -2.203 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 5.722 -0.824 -2.521 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 14