REMARK Name = BDB022555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.732 1.430 -0.256 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.257 0.105 -0.399 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.964 -0.139 -0.864 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.111 0.928 -1.191 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.583 2.240 -1.038 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.880 2.490 -0.581 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.561 3.711 0.650 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.103 3.772 0.737 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.464 3.574 -0.583 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.962 2.141 -0.872 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.064 1.623 0.194 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.142 2.368 1.474 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.600 2.804 1.737 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.248 0.679 -1.686 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.476 0.159 -2.966 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.442 -0.122 -3.775 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.765 -0.064 -3.443 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.862 0.230 -2.635 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.675 0.740 -1.341 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.366 0.967 -0.882 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.864 1.067 -0.460 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.798 -0.050 -0.307 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 7.022 0.335 0.417 0.00 0.00 +0.103 C ATOM 24 C LIG 1 7.360 -0.852 1.351 0.00 0.00 +0.071 C ATOM 25 C LIG 1 6.464 -1.974 0.832 0.00 0.00 +0.035 C ATOM 26 C LIG 1 5.227 -1.204 0.397 0.00 0.00 +0.086 C BRANCH 24 27 ATOM 27 N LIG 1 8.769 -1.207 1.589 0.00 0.00 -0.304 NA ATOM 28 C LIG 1 9.488 -0.107 2.233 0.00 0.00 +0.104 C ATOM 29 C LIG 1 9.489 -1.644 0.393 0.00 0.00 +0.104 C ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.179 -0.902 -0.049 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -4.076 -0.505 0.226 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.982 -2.257 0.001 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.947 -2.878 -0.202 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.212 -2.988 0.419 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.404 -3.111 -0.414 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -6.465 -3.798 0.057 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.432 -4.411 1.409 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -7.400 -5.013 1.855 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.260 -4.254 2.107 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -5.231 -4.685 3.025 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.171 -3.567 1.630 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -5.402 -2.495 -1.779 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -5.458 -1.143 -1.710 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -6.481 -2.877 -2.515 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.307 -2.824 -2.503 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8