REMARK Name = BDB041935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.984 -1.824 0.650 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.324 -1.350 1.240 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.050 -0.176 0.526 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.187 0.117 0.939 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.490 0.477 -0.581 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.356 -0.106 -1.160 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.654 0.225 -2.325 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.016 -0.870 -2.792 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.085 -1.679 -1.733 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.720 -1.228 -0.674 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.580 0.254 2.670 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.477 -0.086 1.868 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.218 -1.422 1.506 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.092 -2.417 1.972 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.193 -2.087 2.764 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.439 -0.760 3.108 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.857 1.696 3.006 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 2.295 2.870 0.895 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.760 2.293 2.048 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.743 2.070 2.116 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.112 3.002 0.603 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.213 4.263 0.400 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.372 3.309 -0.036 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 3.286 2.779 -1.448 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.367 1.901 -1.936 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.617 2.619 -2.190 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 4.606 0.751 -1.039 0.00 0.00 +0.108 C ATOM 28 C LIG 1 5.329 -0.383 -1.794 0.00 0.00 +0.181 C ATOM 29 O LIG 1 4.344 -1.347 -1.318 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 3.428 -0.245 -1.049 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -0.447 1.474 -2.970 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.081 1.502 -4.323 0.00 0.00 +0.028 A ATOM 33 C LIG 1 0.146 2.722 -4.964 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.033 3.916 -4.253 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.294 3.891 -2.898 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.526 2.672 -2.255 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.351 -2.417 1.290 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.303 -2.090 1.157 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.199 -3.517 2.119 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.133 -3.760 2.680 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.413 -4.352 2.274 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -4.527 -5.260 3.265 0.00 0.00 -0.160 NA ATOM 43 N LIG 1 -5.750 -5.831 3.092 0.00 0.00 -0.178 N ATOM 44 C LIG 1 -6.415 -5.312 2.008 0.00 0.00 +0.118 A ATOM 45 C LIG 1 -5.584 -4.359 1.462 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -6.244 -6.894 3.990 0.00 0.00 +0.506 C ATOM 47 F LIG 1 -6.368 -6.463 5.279 0.00 0.00 -0.149 F ATOM 48 F LIG 1 -5.428 -7.982 3.992 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -7.480 -7.342 3.607 0.00 0.00 -0.149 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -3.363 1.437 -1.270 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -3.580 2.731 -0.493 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 12