REMARK Name = BDB057680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.642 -1.116 -1.039 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.726 -1.953 -0.340 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.988 -0.896 -0.906 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.646 0.275 -1.299 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.027 0.403 -1.129 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.756 -0.636 -0.553 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.115 -1.817 -0.181 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -2.064 -3.249 0.074 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -1.226 -5.502 -0.681 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.893 -4.204 -1.108 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -6.122 -0.586 -0.393 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.645 0.544 0.194 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -6.128 1.087 1.377 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -6.720 2.223 1.946 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -6.197 2.806 3.223 0.00 0.00 +0.047 C ATOM 16 C LIG 1 -7.850 2.769 1.331 0.00 0.00 +0.127 A ATOM 17 F LIG 1 -8.448 3.842 1.868 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -8.381 2.219 0.167 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -7.780 1.097 -0.401 0.00 0.00 +0.049 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.160 -0.058 -1.556 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.614 -0.514 -1.584 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.125 -0.892 -0.195 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.506 -1.253 -0.253 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.452 -0.281 -0.097 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.765 -0.752 -0.057 0.00 0.00 +0.046 A ATOM 26 C LIG 1 6.841 0.127 0.095 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.623 1.508 0.200 0.00 0.00 -0.025 A ATOM 28 C LIG 1 5.299 1.974 0.164 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.224 1.089 0.012 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 7.757 2.492 0.387 0.00 0.00 +0.172 C ATOM 31 C LIG 1 8.986 2.213 -0.460 0.00 0.00 +0.238 C ATOM 32 O LIG 1 9.007 2.139 -1.682 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 10.105 2.063 0.303 0.00 0.00 -0.246 N ATOM 34 H LIG 1 11.002 1.889 -0.122 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 10.003 2.204 1.644 0.00 0.00 +0.279 C ATOM 36 O LIG 1 10.931 2.135 2.432 0.00 0.00 -0.263 OA ATOM 37 S LIG 1 8.354 2.513 2.109 0.00 0.00 -0.050 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11