REMARK Name = BDB027271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.897 -0.775 0.080 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.204 -1.751 0.710 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.855 -1.636 0.758 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.118 -0.581 0.218 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.849 0.435 -0.415 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.251 0.326 -0.483 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.187 -1.308 0.018 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.413 -1.752 1.091 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.997 -2.356 2.139 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.029 -1.584 1.110 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.363 -0.952 0.048 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.150 -0.516 -1.035 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.543 -0.689 -1.051 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 9.346 -1.111 -0.968 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.533 -1.531 0.119 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.284 -0.502 0.285 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.947 -1.524 -0.572 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -3.496 -1.455 -0.385 0.00 0.00 +0.058 C ATOM 19 C LIG 1 -3.822 -1.811 1.088 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -2.680 -1.527 2.070 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.811 -0.348 1.657 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -3.953 -0.073 -0.724 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 -3.173 0.573 -0.541 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -4.697 0.220 -0.093 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.192 -2.433 -1.380 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -5.706 -2.545 -1.214 0.00 0.00 +0.039 C BRANCH 25 27 ATOM 27 O LIG 1 -3.948 -1.974 -2.718 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -4.076 -1.003 -2.660 0.00 0.00 +0.210 HD ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 29 ATOM 29 C LIG 1 0.165 1.643 -1.009 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -0.379 2.535 0.001 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -1.629 3.090 -0.014 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -1.681 3.884 1.119 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.884 4.573 1.352 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -3.905 4.404 0.480 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -3.705 3.609 -0.594 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -0.493 3.822 1.818 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -2.603 2.907 -0.921 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.271 3.016 1.109 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -3.084 5.404 2.445 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -4.062 5.532 2.664 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -2.437 5.241 3.207 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9