REMARK Name = BDB021752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.689 -0.883 -0.388 0.00 0.00 -0.278 N ATOM 2 C LIG 1 2.691 -0.139 -1.042 0.00 0.00 +0.307 C ATOM 3 N LIG 1 3.012 1.069 -0.459 0.00 0.00 -0.269 N ATOM 4 H LIG 1 2.717 1.211 0.490 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 3.233 -0.555 -2.063 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.868 2.069 -0.974 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.190 3.135 -0.117 0.00 0.00 +0.036 A ATOM 8 C LIG 1 5.018 4.191 -0.541 0.00 0.00 +0.059 A ATOM 9 C LIG 1 5.534 4.162 -1.841 0.00 0.00 +0.050 A ATOM 10 C LIG 1 5.208 3.110 -2.689 0.00 0.00 +0.126 A ATOM 11 F LIG 1 5.696 3.103 -3.937 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.381 2.071 -2.271 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 5.374 5.314 0.398 0.00 0.00 +0.418 C ATOM 14 F LIG 1 4.412 5.548 1.334 0.00 0.00 -0.166 F ATOM 15 F LIG 1 6.518 5.064 1.092 0.00 0.00 -0.166 F ATOM 16 F LIG 1 5.571 6.501 -0.238 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 -2.060 -0.697 0.942 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 -1.198 -1.846 1.252 0.00 0.00 +0.087 C ATOM 19 C LIG 1 0.208 -1.427 1.686 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.899 -0.395 0.781 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -0.096 0.701 0.381 0.00 0.00 +0.038 C ATOM 22 C LIG 1 -1.431 0.140 -0.099 0.00 0.00 +0.087 C BRANCH 17 24 ATOM 23 C LIG 1 -4.094 -2.133 1.464 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -3.432 -1.105 0.526 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 -4.378 0.094 0.430 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -5.124 0.304 -0.743 0.00 0.00 +0.054 A ATOM 27 C LIG 1 -5.974 1.389 -0.788 0.00 0.00 +0.167 A ATOM 28 O LIG 1 -6.765 1.732 -1.841 0.00 0.00 -0.453 OA ATOM 29 C LIG 1 -7.406 2.917 -1.323 0.00 0.00 +0.466 C ATOM 30 O LIG 1 -6.997 3.251 0.019 0.00 0.00 -0.453 OA ATOM 31 C LIG 1 -6.107 2.254 0.272 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -5.397 2.085 1.439 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.526 0.994 1.516 0.00 0.00 +0.009 A ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 C LIG 1 1.324 -2.148 -1.046 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 1.877 -3.383 -0.368 0.00 0.00 -0.030 A ATOM 36 C LIG 1 3.211 -3.442 0.064 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.714 -4.596 0.667 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.896 -5.711 0.832 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.578 -5.678 0.384 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.074 -4.524 -0.220 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7