REMARK Name = BDB003513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.483 -0.010 1.764 0.00 0.00 +0.082 C ATOM 2 C LIG 1 -1.497 1.052 1.375 0.00 0.00 +0.177 C ATOM 3 N LIG 1 -0.231 0.541 0.829 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -0.059 -0.732 0.706 0.00 0.00 +0.183 C ATOM 5 N LIG 1 -0.971 -1.724 1.090 0.00 0.00 -0.272 N ATOM 6 C LIG 1 -2.214 -1.327 1.648 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -3.182 -2.390 2.124 0.00 0.00 +0.061 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.100 2.061 0.395 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -2.542 3.316 0.848 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -3.128 4.240 -0.033 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.280 3.888 -1.383 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -2.846 2.647 -1.844 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.262 1.739 -0.962 0.00 0.00 +0.006 A BRANCH 10 14 ATOM 14 C LIG 1 -3.623 5.571 0.475 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -4.893 5.497 0.962 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.652 6.537 -0.487 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.864 6.079 1.485 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 2 8 BRANCH 1 18 ATOM 18 C LIG 1 -3.732 0.514 2.350 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -3.773 1.187 3.367 0.00 0.00 -0.245 OA BRANCH 18 21 ATOM 20 C LIG 1 -6.024 0.742 1.985 0.00 0.00 +0.280 C ATOM 21 O LIG 1 -4.782 0.189 1.553 0.00 0.00 -0.465 OA ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 22 ATOM 22 N LIG 1 1.114 -1.186 0.147 0.00 0.00 -0.317 N ATOM 23 H LIG 1 0.944 -1.891 -0.563 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.144 -0.246 -0.298 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 3.399 -1.013 -0.725 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 4.482 -0.115 -1.231 0.00 0.00 -0.021 A ATOM 27 C LIG 1 5.405 0.644 -0.441 0.00 0.00 +0.003 A ATOM 28 C LIG 1 6.236 1.338 -1.321 0.00 0.00 +0.047 A ATOM 29 C LIG 1 7.262 2.186 -0.885 0.00 0.00 +0.026 A ATOM 30 C LIG 1 7.442 2.329 0.494 0.00 0.00 +0.002 A ATOM 31 C LIG 1 6.628 1.651 1.398 0.00 0.00 +0.001 A ATOM 32 N LIG 1 5.836 1.014 -2.595 0.00 0.00 -0.360 N ATOM 33 H LIG 1 6.263 1.376 -3.437 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 5.607 0.807 0.945 0.00 0.00 +0.010 A ATOM 35 C LIG 1 4.783 0.141 -2.555 0.00 0.00 +0.087 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 5 36 ATOM 36 C LIG 1 -0.572 -3.150 1.044 0.00 0.00 +0.148 C BRANCH 36 37 ATOM 37 C LIG 1 -0.644 -3.753 -0.349 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -1.613 -3.363 -1.286 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -1.656 -3.950 -2.552 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.739 -4.941 -2.895 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.219 -5.351 -1.971 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.263 -4.765 -0.704 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10