REMARK Name = BDB054223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.342 -0.842 0.745 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.182 -2.012 -0.221 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.501 -1.169 1.691 0.00 0.00 +0.141 C ATOM 4 O LIG 1 2.598 -2.283 2.214 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 3.477 -0.061 2.053 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 4.328 0.460 0.886 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 4.930 1.691 1.319 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 4.210 2.320 1.506 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 5.418 -0.560 0.447 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 5.592 -2.934 0.521 0.00 0.00 +0.194 C ATOM 11 O LIG 1 4.789 -1.817 0.164 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 6.311 -0.137 -0.765 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 5.758 -0.485 -2.178 0.00 0.00 +0.026 C ATOM 14 C LIG 1 6.802 -0.146 -3.254 0.00 0.00 +0.011 C ATOM 15 C LIG 1 4.445 0.218 -2.528 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 6.647 1.262 -0.742 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 7.639 1.632 0.111 0.00 0.00 +0.310 C ATOM 18 O LIG 1 8.267 0.887 0.852 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 7.856 3.120 0.022 0.00 0.00 +0.157 C BRANCH 19 20 ATOM 20 C LIG 1 9.167 3.560 0.686 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 10.466 2.966 0.230 0.00 0.00 +0.075 C ATOM 22 C LIG 1 10.641 2.274 -1.048 0.00 0.00 +0.346 C ATOM 23 O LIG 1 9.788 2.124 -1.904 0.00 0.00 -0.245 OA ATOM 24 O LIG 1 11.908 1.826 -1.122 0.00 0.00 -0.386 OA ATOM 25 C LIG 1 12.581 2.204 -0.018 0.00 0.00 +0.343 C ATOM 26 O LIG 1 13.755 1.987 0.222 0.00 0.00 -0.245 OA ATOM 27 C LIG 1 11.653 2.935 0.841 0.00 0.00 +0.046 C ATOM 28 C LIG 1 12.122 3.504 2.129 0.00 0.00 +0.052 C ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 9.038 3.382 2.103 0.00 0.00 -0.386 OA ATOM 30 H LIG 1 8.931 2.422 2.262 0.00 0.00 +0.210 HD ENDBRANCH 20 29 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 0.131 -0.494 1.630 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 O LIG 1 0.309 0.879 2.031 0.00 0.00 -0.391 OA ATOM 33 H LIG 1 -0.245 1.445 1.457 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -1.283 -0.628 1.037 0.00 0.00 +0.032 C BRANCH 34 35 ATOM 35 C LIG 1 -1.774 -2.071 0.856 0.00 0.00 +0.008 C BRANCH 35 36 ATOM 36 C LIG 1 -3.295 -2.292 1.043 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.599 -2.288 2.560 0.00 0.00 +0.010 C BRANCH 36 38 ATOM 38 C LIG 1 -4.238 -1.313 0.276 0.00 0.00 +0.127 C ATOM 39 C LIG 1 -4.366 -1.467 -1.255 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -3.101 -1.226 -2.072 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -5.009 -2.804 -1.634 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -6.023 -3.279 -0.592 0.00 0.00 +0.065 C ATOM 43 C LIG 1 -6.573 -2.127 0.258 0.00 0.00 +0.171 C ATOM 44 O LIG 1 -7.327 -1.276 -0.620 0.00 0.00 -0.345 OA ATOM 45 C LIG 1 -8.208 -0.399 0.086 0.00 0.00 +0.124 C ATOM 46 C LIG 1 -9.400 -1.227 0.624 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -10.056 -0.528 1.819 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -8.952 -2.655 0.994 0.00 0.00 +0.011 C ATOM 49 C LIG 1 -7.479 -2.677 1.387 0.00 0.00 +0.065 C ATOM 50 O LIG 1 -5.539 -1.372 0.894 0.00 0.00 -0.345 OA BRANCH 45 51 ATOM 51 C LIG 1 -8.659 0.708 -0.878 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -7.500 1.436 -1.585 0.00 0.00 +0.013 C BRANCH 52 53 ATOM 53 C LIG 1 -6.486 2.122 -0.655 0.00 0.00 +0.052 C ATOM 54 C LIG 1 -7.119 3.217 0.195 0.00 0.00 +0.015 C BRANCH 53 55 ATOM 55 C LIG 1 -5.300 2.669 -1.445 0.00 0.00 +0.133 C ATOM 56 O LIG 1 -4.146 2.339 -1.162 0.00 0.00 -0.297 OA ATOM 57 C LIG 1 -5.569 3.599 -2.601 0.00 0.00 +0.086 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 24