REMARK Name = BDB047201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.576 -1.026 0.019 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.340 0.454 0.532 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.709 1.133 0.838 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.861 0.729 -0.086 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.416 0.035 -1.359 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.574 -1.130 -1.088 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -2.396 -2.164 -2.011 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -1.498 -2.999 -1.955 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.444 0.366 1.819 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.871 -0.088 1.756 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.668 -0.346 0.554 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.987 0.417 0.602 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.757 0.092 1.885 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.874 0.385 3.101 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.565 -0.378 3.010 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.935 0.665 2.917 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.921 0.918 2.009 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.071 0.357 1.497 0.00 0.00 +0.216 A ATOM 19 N LIG 1 5.986 -0.589 0.537 0.00 0.00 -0.202 NA ATOM 20 C LIG 1 7.157 -1.065 0.048 0.00 0.00 +0.144 A ATOM 21 C LIG 1 8.407 -0.650 0.500 0.00 0.00 +0.039 A ATOM 22 C LIG 1 8.460 0.333 1.486 0.00 0.00 +0.008 A ATOM 23 C LIG 1 7.271 0.857 1.988 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 7.050 -2.036 -1.007 0.00 0.00 +0.119 C ATOM 25 N LIG 1 7.006 -2.819 -1.868 0.00 0.00 -0.189 NA ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -3.332 -2.286 -3.133 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.607 -2.844 -2.994 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -5.413 -2.927 -4.140 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -4.909 -2.477 -5.352 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -3.672 -1.957 -5.500 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -2.900 -1.887 -4.389 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -5.122 -3.312 -1.663 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -4.224 -4.030 -0.941 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.224 -4.110 -1.779 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -5.514 -2.276 -0.869 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -1.838 -2.123 1.093 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -3.305 -3.217 2.822 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -3.152 -2.042 1.862 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -0.752 1.151 -0.586 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -0.284 2.430 -0.526 0.00 0.00 +0.122 A ATOM 41 C LIG 1 0.043 2.966 -1.776 0.00 0.00 +0.046 A ATOM 42 C LIG 1 0.542 4.265 -1.893 0.00 0.00 +0.016 A ATOM 43 C LIG 1 0.732 5.055 -0.753 0.00 0.00 +0.055 A ATOM 44 C LIG 1 0.406 4.513 0.499 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -0.101 3.212 0.610 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 1.249 6.468 -0.868 0.00 0.00 +0.417 C ATOM 47 F LIG 1 2.056 6.655 -1.949 0.00 0.00 -0.166 F ATOM 48 F LIG 1 0.244 7.380 -0.986 0.00 0.00 -0.166 F ATOM 49 F LIG 1 1.982 6.857 0.214 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11