REMARK Name = BDB001259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.252 0.288 1.413 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.545 0.943 0.463 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.546 0.255 -0.231 0.00 0.00 +0.053 A ATOM 4 C LIG 1 1.802 -1.094 0.047 0.00 0.00 -0.007 A ATOM 5 C LIG 1 1.036 -1.740 1.026 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.018 -1.056 1.699 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.554 1.134 2.304 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 -5.253 0.156 -1.481 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -4.669 -0.115 -0.112 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -3.560 0.642 0.362 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -2.967 1.734 -0.498 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.004 0.327 1.621 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -3.604 -0.654 2.419 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -4.726 -1.354 1.976 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -5.262 -1.095 0.715 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 -6.358 -1.735 0.199 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.020 -2.692 1.014 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 -8.214 -3.269 0.277 0.00 0.00 +0.343 C ATOM 19 O LIG 1 -8.605 -3.010 -0.849 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 -8.877 -4.179 1.025 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 -9.613 -4.463 0.440 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 0.317 2.255 0.131 0.00 0.00 -0.486 OA BRANCH 22 23 ATOM 23 C LIG 1 1.214 3.112 0.846 0.00 0.00 +0.266 C BRANCH 23 24 ATOM 24 C LIG 1 0.789 4.532 0.606 0.00 0.00 +0.008 A ATOM 25 C LIG 1 1.527 5.378 -0.215 0.00 0.00 +0.117 A ATOM 26 N LIG 1 1.200 6.666 -0.469 0.00 0.00 -0.263 NA ATOM 27 C LIG 1 0.074 7.132 0.114 0.00 0.00 +0.111 A ATOM 28 C LIG 1 -0.738 6.371 0.938 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.372 5.051 1.185 0.00 0.00 +0.010 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 30 ATOM 30 C LIG 1 2.895 -1.826 -0.693 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 4.148 -1.317 -0.243 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.275 -1.845 -0.808 0.00 0.00 +0.121 A ATOM 33 C LIG 1 6.472 -1.312 -0.325 0.00 0.00 +0.046 A ATOM 34 C LIG 1 7.703 -1.759 -0.813 0.00 0.00 +0.016 A ATOM 35 C LIG 1 7.754 -2.748 -1.804 0.00 0.00 +0.055 A ATOM 36 C LIG 1 6.550 -3.286 -2.281 0.00 0.00 +0.016 A ATOM 37 C LIG 1 5.318 -2.836 -1.790 0.00 0.00 +0.046 A BRANCH 35 38 ATOM 38 C LIG 1 9.081 -3.252 -2.317 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.582 -4.261 -1.551 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.012 -3.745 -3.586 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.044 -2.289 -2.345 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13