REMARK Name = BDB011757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.212 0.958 0.521 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -4.383 0.471 -0.305 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -5.511 0.935 -0.105 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -4.133 -0.507 -1.263 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -2.833 -0.889 -1.774 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.626 -1.046 -1.024 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.525 -1.635 -1.692 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.529 -1.925 -3.056 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.655 -1.656 -3.803 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.473 -0.734 0.379 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -0.288 -0.829 1.127 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.279 -1.259 2.282 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.787 -1.153 -3.166 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.635 -0.312 1.145 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.988 -0.257 0.607 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.012 0.868 -0.226 0.00 0.00 +0.014 A ATOM 17 C LIG 1 2.235 1.419 -0.622 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.442 0.855 -0.189 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.418 -0.255 0.665 0.00 0.00 +0.014 A ATOM 20 C LIG 1 2.196 -0.804 1.063 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 4.718 1.500 -0.608 0.00 0.00 +0.244 C ATOM 22 N LIG 1 5.833 0.685 -0.632 0.00 0.00 -0.311 N ATOM 23 H LIG 1 5.695 -0.316 -0.642 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.736 2.681 -0.932 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 7.111 1.194 -1.092 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 8.279 0.297 -0.649 0.00 0.00 +0.006 C ATOM 27 C LIG 1 9.564 0.718 -1.389 0.00 0.00 +0.005 C ATOM 28 C LIG 1 10.812 0.254 -0.650 0.00 0.00 +0.000 C ATOM 29 C LIG 1 10.915 0.895 0.734 0.00 0.00 +0.000 C ATOM 30 C LIG 1 9.557 1.237 1.350 0.00 0.00 +0.000 C ATOM 31 C LIG 1 8.462 0.285 0.885 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 33 ATOM 32 C LIG 1 -2.953 2.776 2.308 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -3.680 1.931 1.516 0.00 0.00 -0.301 N ATOM 34 H LIG 1 -4.676 1.914 1.729 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -3.537 3.411 3.187 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.439 2.919 2.034 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -0.690 3.394 3.280 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -1.390 5.181 1.054 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -1.206 3.751 0.827 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -1.867 3.469 0.103 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 1 33 BRANCH 4 41 ATOM 41 C LIG 1 -5.331 -1.225 -1.766 0.00 0.00 +0.153 C BRANCH 41 42 ATOM 42 C LIG 1 -5.934 -2.182 -0.732 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -7.192 -1.926 -0.089 0.00 0.00 -0.010 A ATOM 44 C LIG 1 -7.661 -2.850 0.883 0.00 0.00 -0.016 A ATOM 45 C LIG 1 -8.884 -2.645 1.544 0.00 0.00 +0.023 A ATOM 46 C LIG 1 -9.666 -1.532 1.259 0.00 0.00 +0.018 A ATOM 47 C LIG 1 -9.242 -0.611 0.316 0.00 0.00 +0.016 A ATOM 48 BR LIG 1 -11.308 -1.276 2.159 0.00 0.00 -0.050 Br ATOM 49 C LIG 1 -6.909 -3.985 1.195 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -5.702 -4.242 0.553 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -8.025 -0.808 -0.346 0.00 0.00 +0.010 A ATOM 52 C LIG 1 -5.212 -3.356 -0.404 0.00 0.00 +0.125 A BRANCH 52 53 ATOM 53 O LIG 1 -4.058 -3.590 -1.108 0.00 0.00 -0.495 OA ATOM 54 C LIG 1 -3.084 -4.422 -0.483 0.00 0.00 +0.277 C ENDBRANCH 52 53 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 10