REMARK Name = BDB019996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 -0.934 -0.551 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.049 0.150 0.313 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.197 0.792 0.383 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.245 0.326 -0.426 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.087 -0.793 -1.260 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.827 -1.405 -1.324 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.407 1.923 1.300 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.179 1.802 2.481 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.842 0.504 2.870 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.359 2.925 3.306 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.771 4.140 2.975 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -1.950 5.199 3.775 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.003 4.272 1.828 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -0.823 3.168 0.994 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.681 -0.941 -0.315 0.00 0.00 -0.297 N ATOM 16 H LIG 1 2.627 0.022 -0.014 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.551 -1.642 -0.664 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.597 -2.790 -1.089 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 4.001 -1.591 -0.306 0.00 0.00 +0.208 C BRANCH 19 26 ATOM 20 C LIG 1 7.093 0.877 -3.462 0.00 0.00 +0.047 C ATOM 21 C LIG 1 6.522 0.682 -2.091 0.00 0.00 -0.015 A ATOM 22 C LIG 1 6.942 1.496 -1.038 0.00 0.00 +0.126 A ATOM 23 F LIG 1 7.848 2.459 -1.259 0.00 0.00 -0.205 F ATOM 24 C LIG 1 6.433 1.334 0.245 0.00 0.00 +0.039 A ATOM 25 C LIG 1 5.487 0.339 0.498 0.00 0.00 +0.008 A ATOM 26 C LIG 1 5.057 -0.512 -0.535 0.00 0.00 -0.018 A ATOM 27 C LIG 1 5.578 -0.321 -1.831 0.00 0.00 +0.012 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 4.263 -2.478 0.942 0.00 0.00 +0.412 C ATOM 29 F LIG 1 5.533 -2.951 0.958 0.00 0.00 -0.168 F ATOM 30 F LIG 1 4.075 -1.786 2.094 0.00 0.00 -0.168 F ATOM 31 F LIG 1 3.444 -3.553 0.990 0.00 0.00 -0.168 F ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 32 ATOM 32 C LIG 1 -3.223 -1.322 -2.112 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -4.521 -1.176 -1.484 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -4.955 -1.864 -0.342 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -4.322 -2.686 0.415 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -3.366 -2.793 0.074 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -6.279 -1.450 -0.179 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -7.125 -1.927 0.885 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -6.630 -0.564 -1.184 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -5.565 -0.400 -1.980 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7