REMARK Name = BDB051920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.511 -2.507 -0.193 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.176 -1.397 0.328 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.558 -0.262 0.728 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.951 -0.186 0.582 0.00 0.00 -0.017 A ATOM 5 C LIG 1 2.611 -1.301 0.055 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.902 -2.450 -0.321 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.679 1.034 0.961 0.00 0.00 -0.017 A ATOM 8 C LIG 1 2.295 2.282 0.449 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.969 3.454 0.818 0.00 0.00 +0.062 A ATOM 10 C LIG 1 4.027 3.416 1.741 0.00 0.00 -0.036 A ATOM 11 C LIG 1 4.736 4.655 2.213 0.00 0.00 +0.044 C ATOM 12 C LIG 1 4.429 2.167 2.233 0.00 0.00 +0.005 A ATOM 13 C LIG 1 3.765 0.995 1.848 0.00 0.00 +0.009 A BRANCH 9 14 ATOM 14 C LIG 1 2.491 4.708 0.199 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.331 5.076 0.245 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 3.465 5.345 -0.483 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 4.306 4.851 -0.528 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 O LIG 1 -0.261 -3.587 -0.522 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 0.326 -4.692 -1.211 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 C LIG 1 0.846 -5.728 -0.216 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 21 C LIG 1 0.647 -7.751 -1.755 0.00 0.00 +0.004 C ATOM 22 C LIG 1 1.558 -6.906 -0.878 0.00 0.00 -0.000 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -1.676 -1.406 0.520 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 N LIG 1 -2.273 -0.170 0.048 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -1.908 0.216 -0.812 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.530 0.212 0.465 0.00 0.00 +0.247 C ATOM 27 O LIG 1 -4.187 -0.394 1.300 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.052 1.446 -0.163 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -5.389 1.517 -0.546 0.00 0.00 +0.136 A ATOM 30 F LIG 1 -6.208 0.466 -0.409 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.902 2.679 -1.122 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -5.080 3.801 -1.311 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -3.731 3.727 -0.925 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -3.219 2.559 -0.350 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 C LIG 1 -5.628 5.053 -1.953 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -5.450 5.057 -3.303 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.965 5.216 -1.751 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.040 6.191 -1.492 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11