REMARK Name = BDB027042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.842 -0.804 0.445 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.040 -1.952 1.428 0.00 0.00 -0.023 A ATOM 3 C LIG 1 1.503 -3.230 1.202 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.715 -4.262 2.117 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.478 -4.038 3.261 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.039 -2.784 3.487 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.827 -1.749 2.575 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.422 -0.802 -0.186 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.241 -1.254 -1.322 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 -4.851 0.499 -0.054 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -4.149 0.752 1.138 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.778 0.453 1.223 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -2.057 -0.089 0.163 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.698 -0.260 0.597 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -0.653 0.182 1.909 0.00 0.00 +0.095 A ATOM 16 C LIG 1 -2.749 -0.341 -1.035 0.00 0.00 +0.012 A ATOM 17 N LIG 1 -1.906 0.600 2.273 0.00 0.00 -0.360 N ATOM 18 H LIG 1 -2.161 0.961 3.182 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -4.121 -0.045 -1.121 0.00 0.00 +0.024 A BRANCH 10 24 ATOM 20 C LIG 1 -9.991 1.794 -1.407 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -9.160 1.278 -0.323 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -8.158 2.286 0.087 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.896 1.690 0.754 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -6.204 0.781 -0.173 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -7.047 0.092 -1.165 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -8.516 -0.002 -0.686 0.00 0.00 +0.103 C ENDBRANCH 10 24 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 27 ATOM 27 N LIG 1 2.894 -0.887 -0.600 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 2.620 -1.635 -1.242 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 3.034 0.363 -1.356 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 4.230 0.305 -2.322 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 5.566 0.506 -1.641 0.00 0.00 -0.046 A ATOM 32 C LIG 1 6.149 -0.531 -0.895 0.00 0.00 +0.005 A ATOM 33 C LIG 1 7.370 -0.341 -0.248 0.00 0.00 +0.029 A ATOM 34 C LIG 1 8.020 0.890 -0.356 0.00 0.00 +0.105 A ATOM 35 C LIG 1 7.451 1.937 -1.084 0.00 0.00 +0.029 A ATOM 36 C LIG 1 6.226 1.741 -1.726 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 9.570 1.124 0.468 0.00 0.00 +0.056 S ATOM 38 O LIG 1 9.896 2.532 0.450 0.00 0.00 -0.153 OA ATOM 39 O LIG 1 9.569 0.342 1.681 0.00 0.00 -0.153 OA BRANCH 37 40 ATOM 40 N LIG 1 10.639 0.403 -0.617 0.00 0.00 -0.204 NA ATOM 41 H LIG 1 10.166 -0.112 -1.359 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 11.262 1.121 -0.989 0.00 0.00 +0.144 HD ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 10