REMARK Name = BDB004961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.460 0.387 -0.380 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.177 -0.014 -1.105 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.069 0.334 -0.547 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.269 -0.013 -1.174 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.220 -0.723 -2.380 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.996 -1.071 -2.951 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.194 -0.719 -2.318 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.547 0.298 -0.662 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.325 -0.004 -1.234 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.841 1.034 0.471 0.00 0.00 +0.248 C ATOM 11 O LIG 1 3.046 1.604 1.209 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.293 1.160 0.782 0.00 0.00 +0.040 A ATOM 13 C LIG 1 6.190 0.118 0.544 0.00 0.00 +0.055 A ATOM 14 C LIG 1 7.535 0.291 0.865 0.00 0.00 +0.165 A ATOM 15 F LIG 1 8.378 -0.725 0.624 0.00 0.00 -0.202 F ATOM 16 C LIG 1 8.012 1.480 1.429 0.00 0.00 +0.155 A ATOM 17 C LIG 1 7.107 2.511 1.681 0.00 0.00 +0.049 A ATOM 18 C LIG 1 5.752 2.349 1.364 0.00 0.00 +0.017 A BRANCH 16 19 ATOM 19 O LIG 1 9.354 1.516 1.691 0.00 0.00 -0.492 OA ATOM 20 C LIG 1 9.869 2.696 2.292 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 -2.410 -0.741 -0.415 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -1.895 -1.616 -0.337 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.428 -0.772 0.564 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -4.357 -1.834 0.553 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -5.337 -1.827 1.566 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -6.269 -2.887 1.578 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -6.231 -3.908 0.608 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -5.272 -3.897 -0.392 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -5.367 -0.830 2.478 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -4.451 0.139 2.379 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.344 -2.866 -0.419 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -3.487 0.216 1.466 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -7.356 -3.011 2.599 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -8.190 -3.909 2.542 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -7.408 -2.099 3.611 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -6.769 -1.309 3.629 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -8.171 -2.144 4.271 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -2.070 1.701 -0.916 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 -2.736 1.623 -2.288 0.00 0.00 +0.161 C BRANCH 39 41 ATOM 40 C LIG 1 -2.343 1.700 -4.611 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -1.759 1.771 -3.318 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10