REMARK Name = BDB021685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.941 -0.338 1.695 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.847 0.715 1.898 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.383 1.964 1.545 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.387 2.068 1.469 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 2.964 0.513 2.370 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.430 -0.194 1.142 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.948 -1.383 0.328 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.322 -1.060 -0.282 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -3.164 -0.216 0.572 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -2.842 -0.366 1.990 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -1.429 0.158 2.263 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -4.614 -0.249 0.289 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.304 -1.577 0.630 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -4.981 0.269 -1.126 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -4.959 -0.747 -2.272 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -5.329 -0.088 -3.595 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 2.123 3.164 1.474 0.00 0.00 +0.035 A ATOM 18 C LIG 1 1.401 4.354 1.307 0.00 0.00 +0.035 A ATOM 19 C LIG 1 2.055 5.596 1.221 0.00 0.00 +0.057 A ATOM 20 C LIG 1 3.454 5.631 1.277 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.179 4.450 1.428 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.516 3.224 1.524 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 1.262 6.863 1.032 0.00 0.00 +0.417 C ATOM 24 F LIG 1 0.039 6.820 1.634 0.00 0.00 -0.166 F ATOM 25 F LIG 1 1.020 7.135 -0.280 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.882 7.967 1.535 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 1.357 -1.649 2.210 0.00 0.00 +0.144 C BRANCH 27 30 ATOM 28 C LIG 1 3.107 -3.071 -0.905 0.00 0.00 +0.034 A ATOM 29 C LIG 1 2.586 -2.164 0.022 0.00 0.00 +0.028 A ATOM 30 C LIG 1 1.906 -2.608 1.172 0.00 0.00 -0.028 A ATOM 31 C LIG 1 1.790 -3.988 1.396 0.00 0.00 +0.005 A ATOM 32 C LIG 1 2.321 -4.900 0.486 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.976 -4.442 -0.658 0.00 0.00 +0.023 A BRANCH 28 35 ATOM 34 C LIG 1 3.957 -1.423 -2.583 0.00 0.00 +0.241 C ATOM 35 N LIG 1 3.771 -2.695 -2.091 0.00 0.00 -0.282 N ATOM 36 H LIG 1 4.167 -3.453 -2.629 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 3.606 -0.363 -2.081 0.00 0.00 -0.271 OA BRANCH 34 39 ATOM 38 C LIG 1 4.645 -2.281 -4.847 0.00 0.00 +0.013 C ATOM 39 C LIG 1 4.716 -1.373 -3.864 0.00 0.00 +0.060 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10