REMARK Name = BDB037713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.382 -2.479 1.025 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.672 -1.611 0.708 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.824 -0.344 1.256 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.033 0.160 0.706 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.560 -0.715 -0.164 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.192 0.196 2.243 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.564 -0.393 1.829 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.740 -1.785 -0.145 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.480 -1.936 1.734 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.396 -2.642 2.164 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.075 -2.880 -1.046 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -3.226 -3.723 -0.495 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.467 -4.935 -1.390 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -2.984 -4.743 -2.721 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -3.258 -3.436 -3.213 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -2.382 -2.422 -2.486 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 6 17 ATOM 17 C LIG 1 0.181 1.743 2.416 0.00 0.00 -0.001 C ATOM 18 C LIG 1 -0.817 2.160 3.516 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.024 2.237 4.823 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.444 2.121 4.438 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.465 2.396 2.945 0.00 0.00 +0.004 C ENDBRANCH 6 17 BRANCH 4 22 ATOM 22 C LIG 1 -2.725 1.435 0.944 0.00 0.00 +0.268 C ATOM 23 N LIG 1 -2.540 2.455 -0.003 0.00 0.00 -0.284 N ATOM 24 C LIG 1 -1.882 2.213 -1.285 0.00 0.00 +0.133 C ATOM 25 O LIG 1 -3.442 1.587 1.931 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.412 3.640 0.131 0.00 0.00 +0.176 C ATOM 27 C LIG 1 -4.710 3.459 -0.659 0.00 0.00 +0.044 C BRANCH 26 28 ATOM 28 C LIG 1 -2.740 4.900 -0.261 0.00 0.00 +0.085 C ATOM 29 N LIG 1 -2.209 5.879 -0.590 0.00 0.00 -0.195 NA ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 7 30 ATOM 30 N LIG 1 2.043 0.099 0.529 0.00 0.00 -0.299 N ATOM 31 H LIG 1 1.421 -0.006 -0.259 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.377 0.360 0.308 0.00 0.00 +0.245 C ATOM 33 O LIG 1 4.206 0.458 1.203 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 3.786 0.568 -1.107 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.852 1.440 -1.369 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.280 1.673 -2.685 0.00 0.00 +0.056 A ATOM 37 C LIG 1 4.638 0.997 -3.735 0.00 0.00 +0.012 A ATOM 38 C LIG 1 3.590 0.111 -3.477 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.165 -0.107 -2.165 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 6.437 2.599 -2.970 0.00 0.00 +0.417 C ATOM 41 F LIG 1 6.260 3.322 -4.111 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.655 3.513 -1.984 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.609 1.928 -3.132 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 1.305 -4.317 -0.357 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.415 -3.923 0.815 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 9