REMARK Name = BDB047912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.461 -1.080 2.542 0.00 0.00 -0.486 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -3.144 1.144 1.495 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.450 2.322 1.230 0.00 0.00 +0.128 A ATOM 4 F LIG 1 -3.107 3.404 0.789 0.00 0.00 -0.205 F ATOM 5 C LIG 1 -1.071 2.401 1.406 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -0.358 1.284 1.850 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.028 0.090 2.120 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -2.416 0.027 1.938 0.00 0.00 +0.053 A BRANCH 2 9 ATOM 9 C LIG 1 -4.634 1.065 1.299 0.00 0.00 +0.149 C BRANCH 9 11 ATOM 10 C LIG 1 -5.520 -0.983 0.291 0.00 0.00 +0.403 C ATOM 11 N LIG 1 -4.988 0.280 0.124 0.00 0.00 -0.252 N ATOM 12 O LIG 1 -5.593 -1.562 1.368 0.00 0.00 -0.226 OA BRANCH 10 14 ATOM 13 C LIG 1 -6.534 -2.820 -0.753 0.00 0.00 +0.282 C ATOM 14 O LIG 1 -5.961 -1.518 -0.882 0.00 0.00 -0.454 OA ENDBRANCH 10 14 BRANCH 11 15 ATOM 15 C LIG 1 -4.942 0.939 -1.183 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 -6.246 1.657 -1.492 0.00 0.00 +0.322 C ATOM 17 O LIG 1 -7.141 1.943 -0.713 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -6.336 2.022 -2.790 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -7.207 2.469 -2.844 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 9 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 0.930 -1.077 2.887 0.00 0.00 +0.288 C BRANCH 20 21 ATOM 21 C LIG 1 1.837 -1.174 1.710 0.00 0.00 +0.120 A ATOM 22 C LIG 1 1.755 -1.996 0.605 0.00 0.00 +0.129 A ATOM 23 C LIG 1 0.809 -3.028 0.147 0.00 0.00 +0.088 C ATOM 24 O LIG 1 2.814 -1.713 -0.211 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 3.495 -0.721 0.446 0.00 0.00 +0.228 A ATOM 26 N LIG 1 2.951 -0.366 1.596 0.00 0.00 -0.210 NA BRANCH 25 27 ATOM 27 C LIG 1 4.698 -0.203 -0.202 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.418 0.834 0.406 0.00 0.00 +0.017 A ATOM 29 C LIG 1 6.576 1.345 -0.191 0.00 0.00 +0.047 A ATOM 30 C LIG 1 7.043 0.830 -1.403 0.00 0.00 +0.130 A ATOM 31 C LIG 1 6.332 -0.200 -2.018 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.169 -0.710 -1.421 0.00 0.00 +0.017 A BRANCH 30 33 ATOM 33 O LIG 1 8.187 1.418 -1.861 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 8.743 0.932 -3.071 0.00 0.00 +0.575 C ATOM 35 F LIG 1 9.876 1.621 -3.332 0.00 0.00 -0.133 F ATOM 36 F LIG 1 7.894 1.113 -4.104 0.00 0.00 -0.133 F ATOM 37 F LIG 1 9.061 -0.377 -2.972 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12