REMARK Name = BDB016070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.413 -1.768 -0.725 0.00 0.00 +0.162 A ATOM 2 N LIG 1 1.408 -0.943 -0.369 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.178 -1.467 -0.202 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.071 -2.826 -0.406 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.028 -3.584 -0.765 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.271 -3.090 -0.923 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.257 0.777 -0.859 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.985 0.200 -0.704 0.00 0.00 +0.020 A ATOM 9 C LIG 1 3.757 -1.179 -0.898 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.864 -1.968 -1.262 0.00 0.00 +0.011 A ATOM 11 C LIG 1 6.134 -1.410 -1.424 0.00 0.00 +0.001 A ATOM 12 C LIG 1 6.328 -0.044 -1.223 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 7.244 5.188 0.273 0.00 0.00 +0.172 C ATOM 14 N LIG 1 6.336 4.144 -0.137 0.00 0.00 -0.274 N ATOM 15 N LIG 1 5.078 4.463 -0.485 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 4.534 3.283 -0.798 0.00 0.00 +0.142 A ATOM 17 C LIG 1 5.438 2.204 -0.649 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.601 2.807 -0.214 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.382 -3.430 -0.272 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -1.647 -4.621 0.372 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -2.997 -4.807 0.287 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -3.757 -5.918 0.808 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -3.635 -3.811 -0.353 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.648 -2.988 -0.718 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -0.882 -0.608 0.178 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -1.320 -1.032 0.995 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.503 0.785 0.420 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 -1.746 1.682 0.547 0.00 0.00 +0.043 C ATOM 29 C LIG 1 -2.429 1.848 -0.815 0.00 0.00 +0.186 C ATOM 30 F LIG 1 -1.713 2.746 -1.548 0.00 0.00 -0.244 F ATOM 31 C LIG 1 -3.855 2.358 -0.644 0.00 0.00 +0.146 C ATOM 32 N LIG 1 -4.697 1.375 0.101 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -3.958 0.512 1.062 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -2.736 1.226 1.634 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 S LIG 1 -6.201 1.981 0.606 0.00 0.00 +0.029 S ATOM 36 O LIG 1 -6.053 2.438 1.971 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -6.696 2.860 -0.431 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 -7.205 0.509 0.591 0.00 0.00 +0.215 C ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7