REMARK Name = BDB050101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.583 -1.655 0.312 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -3.020 -2.802 1.205 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -4.406 -3.395 0.844 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.357 -2.317 0.490 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.390 -1.617 1.230 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.860 -1.658 -0.749 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.873 -2.680 -1.919 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -4.077 -3.882 -1.613 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -3.474 -4.678 -2.573 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -3.055 -5.810 -2.328 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -3.321 -4.096 -3.955 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.311 -4.456 -0.286 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.463 -1.103 -0.555 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.494 -0.343 0.648 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.667 -0.382 1.772 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.655 -0.825 1.673 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.175 -1.229 0.438 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.329 -1.222 -0.678 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.994 -0.780 -0.577 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.751 0.141 0.877 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.597 0.307 -0.259 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.867 1.035 0.164 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.628 0.301 1.264 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.850 0.987 1.540 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 7.941 0.507 0.747 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 10.324 1.089 0.144 0.00 0.00 +0.125 A ATOM 27 C LIG 1 9.106 1.472 0.742 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.990 2.762 1.288 0.00 0.00 +0.009 A ATOM 29 C LIG 1 10.062 3.652 1.250 0.00 0.00 +0.001 A ATOM 30 C LIG 1 11.262 3.266 0.664 0.00 0.00 +0.004 A ATOM 31 C LIG 1 11.396 1.988 0.115 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 11.543 -0.580 -1.048 0.00 0.00 +0.277 C ATOM 33 O LIG 1 10.355 -0.179 -0.380 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.110 0.019 -1.471 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.014 1.307 -0.944 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -2.934 -0.244 -2.662 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.565 2.366 -1.837 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -1.225 3.016 -1.604 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -2.481 3.836 -1.525 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -3.376 1.640 0.442 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 C LIG 1 -4.873 1.676 0.709 0.00 0.00 -0.027 A ATOM 42 C LIG 1 -5.414 1.292 1.966 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -4.501 0.868 3.093 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -6.819 1.270 2.141 0.00 0.00 -0.047 A ATOM 45 C LIG 1 -7.460 0.812 3.424 0.00 0.00 +0.044 C ATOM 46 C LIG 1 -7.655 1.716 1.106 0.00 0.00 +0.003 A ATOM 47 C LIG 1 -7.120 2.159 -0.098 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.743 2.139 -0.293 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 13