REMARK Name = BDB046220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 1.297 -1.366 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.145 0.183 -2.325 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.049 1.583 -1.610 0.00 0.00 +0.141 C ATOM 4 O LIG 1 3.364 2.542 -2.321 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 4.074 0.597 -1.062 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 5.520 1.019 -1.360 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 5.923 1.968 -0.364 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 6.887 1.881 -0.212 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 6.488 -0.206 -1.461 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 6.317 -0.662 -3.804 0.00 0.00 +0.194 C ATOM 11 O LIG 1 6.055 -1.116 -2.481 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 6.640 -0.970 -0.111 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 7.578 -2.210 -0.129 0.00 0.00 +0.026 C ATOM 14 C LIG 1 6.931 -3.442 -0.761 0.00 0.00 +0.011 C ATOM 15 C LIG 1 8.936 -1.932 -0.778 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 7.179 -0.015 0.835 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 6.759 -0.095 2.119 0.00 0.00 +0.311 C ATOM 18 O LIG 1 6.093 -1.014 2.580 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 7.102 1.144 2.910 0.00 0.00 +0.166 C BRANCH 19 20 ATOM 20 C LIG 1 8.382 1.887 2.508 0.00 0.00 +0.169 C ATOM 21 C LIG 1 9.629 1.006 2.479 0.00 0.00 +0.054 C BRANCH 20 22 ATOM 22 O LIG 1 8.225 2.481 1.204 0.00 0.00 -0.377 OA ATOM 23 H LIG 1 7.745 3.327 1.337 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 8.580 3.029 3.516 0.00 0.00 +0.337 C ATOM 25 O LIG 1 8.349 4.209 3.291 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 8.994 2.638 4.735 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 9.043 3.471 5.252 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 20 24 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 28 ATOM 28 C LIG 1 1.254 1.020 0.117 0.00 0.00 +0.124 C BRANCH 28 29 ATOM 29 O LIG 1 1.932 1.994 0.924 0.00 0.00 -0.391 OA ATOM 30 H LIG 1 1.619 2.881 0.667 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -0.228 1.096 0.528 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -1.121 -0.021 -0.015 0.00 0.00 +0.008 C BRANCH 32 33 ATOM 33 C LIG 1 -2.428 -0.219 0.790 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -3.272 1.069 0.797 0.00 0.00 +0.010 C BRANCH 33 35 ATOM 35 C LIG 1 -3.262 -1.396 0.217 0.00 0.00 +0.127 C ATOM 36 C LIG 1 -2.584 -2.792 0.235 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -1.839 -3.107 1.538 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.626 -3.908 -0.011 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -4.901 -3.355 -0.632 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -5.503 -2.228 0.238 0.00 0.00 +0.171 C ATOM 41 O LIG 1 -6.185 -1.350 -0.666 0.00 0.00 -0.345 OA ATOM 42 C LIG 1 -7.046 -0.411 -0.010 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -8.254 -1.157 0.607 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -8.703 -0.502 1.920 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -7.922 -2.642 0.846 0.00 0.00 +0.011 C ATOM 46 C LIG 1 -6.474 -2.801 1.292 0.00 0.00 +0.065 C ATOM 47 O LIG 1 -4.485 -1.510 0.953 0.00 0.00 -0.345 OA BRANCH 42 48 ATOM 48 C LIG 1 -7.435 0.614 -1.092 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -8.217 1.819 -0.562 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 -8.383 2.968 -1.572 0.00 0.00 +0.052 C ATOM 51 C LIG 1 -9.193 2.548 -2.799 0.00 0.00 +0.015 C BRANCH 50 52 ATOM 52 C LIG 1 -7.042 3.586 -1.974 0.00 0.00 +0.133 C ATOM 53 O LIG 1 -6.640 3.589 -3.138 0.00 0.00 -0.297 OA ATOM 54 C LIG 1 -6.209 4.203 -0.877 0.00 0.00 +0.086 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 25