REMARK Name = BDB008329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.892 -2.444 -1.195 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.728 -2.201 -0.315 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.515 -2.924 -0.830 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.834 -2.578 -2.288 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.416 -2.863 -3.134 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.657 -2.136 -2.621 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.597 -1.840 -1.020 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.714 -1.044 0.127 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.552 -0.773 0.871 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.303 -1.249 0.458 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.151 -1.997 -0.719 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.334 -2.310 -1.420 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.046 -0.425 0.552 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.467 -0.887 1.921 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -8.495 -0.000 2.555 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.867 -0.013 1.856 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -7.999 1.472 2.726 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -7.380 1.967 1.469 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -7.071 3.281 1.026 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -6.459 3.147 -0.223 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -5.992 4.244 -0.953 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -6.151 5.511 -0.385 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.768 5.678 0.851 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -6.424 1.804 -0.527 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.010 1.406 -1.358 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -7.234 4.571 1.568 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -6.952 1.079 0.511 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.902 -2.313 1.831 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.202 -3.054 3.142 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.939 -4.166 2.849 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.051 -3.494 3.714 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.792 -3.294 -2.462 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.749 -2.075 -1.726 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.320 -1.120 -2.490 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.507 -0.753 -1.697 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.733 -1.399 -2.166 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.883 -1.159 -1.180 0.00 0.00 +0.023 C ATOM 38 C LIG 1 4.904 0.269 -0.595 0.00 0.00 +0.022 C ATOM 39 C LIG 1 4.089 1.208 -1.488 0.00 0.00 +0.023 C ATOM 40 C LIG 1 2.649 0.712 -1.653 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 6.328 0.717 -0.303 0.00 0.00 -0.041 A ATOM 42 C LIG 1 6.996 1.680 -1.065 0.00 0.00 +0.044 A ATOM 43 C LIG 1 8.309 2.037 -0.752 0.00 0.00 +0.144 A ATOM 44 F LIG 1 8.916 2.963 -1.516 0.00 0.00 -0.204 F ATOM 45 C LIG 1 9.008 1.480 0.333 0.00 0.00 +0.063 A ATOM 46 C LIG 1 8.351 0.489 1.062 0.00 0.00 +0.026 A ATOM 47 C LIG 1 7.031 0.122 0.758 0.00 0.00 +0.006 A BRANCH 45 48 ATOM 48 N LIG 1 10.349 1.840 0.535 0.00 0.00 -0.331 N ATOM 49 H LIG 1 10.519 2.767 0.118 0.00 0.00 +0.147 HD BRANCH 48 50 ATOM 50 C LIG 1 10.963 1.731 1.865 0.00 0.00 +0.158 C ATOM 51 C LIG 1 11.870 2.955 2.102 0.00 0.00 +0.239 C ATOM 52 O LIG 1 11.689 4.039 1.544 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.901 2.796 2.996 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.503 3.600 3.109 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.408 1.606 3.459 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.487 1.560 4.049 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 12.549 0.384 3.245 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.817 0.465 1.917 0.00 0.00 +0.041 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10