REMARK Name = BDB030950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.202 -0.601 -0.190 0.00 0.00 +0.080 A ATOM 2 C LIG 1 3.947 0.010 -1.433 0.00 0.00 +0.172 A ATOM 3 C LIG 1 2.674 0.550 -1.676 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.674 0.557 -0.704 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.531 1.203 -1.271 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.847 1.516 -2.578 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.958 -0.019 0.552 0.00 0.00 +0.013 A ATOM 8 N LIG 1 2.139 1.125 -2.808 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.642 1.238 -3.681 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.214 -0.597 0.793 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.770 1.447 -0.670 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.331 2.700 -0.569 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.578 2.718 0.013 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.212 1.622 0.471 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.573 0.454 0.360 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.371 0.328 -0.205 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.686 3.952 -1.032 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.704 4.088 -2.387 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.309 5.071 -0.557 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.613 4.083 -0.650 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.136 -0.719 0.833 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.621 -1.467 0.378 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.591 -0.815 0.763 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.261 -0.244 2.035 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -6.731 -0.333 2.052 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -7.130 0.578 1.823 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.272 -1.342 1.144 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.403 -2.594 1.094 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -4.986 -2.295 0.599 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 5.980 -1.815 1.084 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.469 -1.190 -0.015 0.00 0.00 -0.248 N ATOM 32 H LIG 1 6.085 -1.196 -0.819 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 5.455 -1.964 2.176 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 7.886 -2.945 1.839 0.00 0.00 +0.282 C ATOM 35 O LIG 1 7.227 -2.261 0.771 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 O LIG 1 4.941 -0.004 -2.390 0.00 0.00 -0.430 OA BRANCH 36 37 ATOM 37 C LIG 1 5.403 1.319 -2.632 0.00 0.00 +0.541 C ATOM 38 F LIG 1 4.669 1.842 -3.649 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.677 1.218 -3.088 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8