REMARK Name = BDB050097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.211 3.147 -1.382 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.108 4.658 -1.462 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.134 5.317 -2.420 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -3.259 4.503 -3.655 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.907 4.976 -4.286 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.861 3.194 -3.270 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.294 3.406 -2.710 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.306 4.339 -1.570 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.176 4.259 -0.497 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -6.276 5.153 0.344 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -7.010 3.008 -0.376 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.512 5.559 -1.742 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.003 2.481 -2.249 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 0.048 1.355 1.783 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -1.345 1.286 1.782 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -2.084 1.857 0.744 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.433 2.503 -0.312 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.035 2.554 -0.318 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.703 1.970 0.717 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 0.663 0.754 2.844 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 1.920 1.294 3.252 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 3.063 0.361 2.873 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 2.960 -0.987 3.582 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 4.194 -1.691 3.458 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 4.237 -2.549 2.312 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 5.904 -4.169 1.287 0.00 0.00 +0.125 A ATOM 27 C LIG 1 5.655 -3.002 2.037 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.747 -2.230 2.473 0.00 0.00 +0.009 A ATOM 29 C LIG 1 8.058 -2.620 2.202 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.297 -3.784 1.480 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.224 -4.555 1.022 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 5.011 -6.053 0.123 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.795 -4.853 0.857 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 -3.154 1.003 -2.247 0.00 0.00 +0.244 C ATOM 35 N LIG 1 -2.140 0.249 -2.816 0.00 0.00 -0.301 N ATOM 36 C LIG 1 -0.950 0.793 -3.462 0.00 0.00 +0.132 C ATOM 37 O LIG 1 -4.193 0.523 -1.794 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -2.282 -1.206 -2.813 0.00 0.00 +0.108 C BRANCH 38 39 ATOM 39 C LIG 1 -1.964 -1.870 -1.472 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 -0.487 -1.760 -1.084 0.00 0.00 +0.036 C BRANCH 40 41 ATOM 41 C LIG 1 -0.122 -2.658 0.075 0.00 0.00 -0.047 A ATOM 42 C LIG 1 -0.699 -2.471 1.338 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -0.350 -3.295 2.409 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.581 -4.315 2.228 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.162 -4.512 0.979 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.815 -3.686 -0.093 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 14