REMARK Name = BDB021679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.884 0.988 -1.674 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.038 2.378 -1.739 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.061 3.108 -1.103 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.701 2.587 -0.716 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.986 2.886 -2.336 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.155 0.216 -0.948 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.103 0.389 0.575 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.143 -0.507 1.261 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -2.402 -0.635 0.518 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -2.644 0.438 -0.438 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -1.569 0.408 -1.526 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -3.585 -1.011 1.319 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -4.047 0.091 2.285 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -3.348 -2.359 2.043 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -4.623 -2.955 2.648 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -4.366 -4.339 3.227 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 -0.039 4.508 -0.968 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -1.166 5.000 -0.294 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -1.355 6.382 -0.098 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -0.406 7.275 -0.607 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.717 6.794 -1.278 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.900 5.418 -1.454 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -2.584 6.886 0.616 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -3.002 6.046 1.605 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.648 7.027 -0.223 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -2.407 8.099 1.208 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 1.925 0.189 -2.333 0.00 0.00 +0.144 C BRANCH 27 30 ATOM 28 C LIG 1 3.898 -2.056 0.067 0.00 0.00 -0.030 A ATOM 29 C LIG 1 2.924 -1.599 -0.836 0.00 0.00 +0.010 A ATOM 30 C LIG 1 2.980 -0.300 -1.367 0.00 0.00 -0.030 A ATOM 31 C LIG 1 4.025 0.547 -0.972 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.996 0.103 -0.076 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.936 -1.192 0.439 0.00 0.00 +0.005 A BRANCH 28 34 ATOM 34 C LIG 1 3.827 -3.461 0.611 0.00 0.00 +0.139 C BRANCH 34 36 ATOM 35 C LIG 1 3.079 -5.150 -1.008 0.00 0.00 +0.237 C ATOM 36 N LIG 1 4.088 -4.430 -0.429 0.00 0.00 -0.308 N ATOM 37 H LIG 1 4.983 -4.375 -0.890 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 1.905 -5.108 -0.655 0.00 0.00 -0.271 OA BRANCH 35 40 ATOM 39 C LIG 1 4.688 -6.405 -2.490 0.00 0.00 +0.013 C ATOM 40 C LIG 1 3.458 -5.979 -2.182 0.00 0.00 +0.059 C ENDBRANCH 35 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 11