REMARK Name = BDB017357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.225 -0.029 -0.515 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.366 -1.125 -0.542 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.023 -0.939 -0.594 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.581 0.342 -0.647 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.284 1.439 -0.579 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.671 1.256 -0.525 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 3.978 -2.418 -0.509 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 4.405 -1.269 -0.459 0.00 0.00 +0.251 C ATOM 9 N LIG 1 3.632 -0.122 -0.463 0.00 0.00 -0.281 N ATOM 10 H LIG 1 4.122 0.766 -0.431 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 5.889 -1.080 -0.389 0.00 0.00 +0.073 A ATOM 12 C LIG 1 6.504 0.175 -0.345 0.00 0.00 +0.147 A ATOM 13 F LIG 1 5.762 1.294 -0.367 0.00 0.00 -0.204 F ATOM 14 C LIG 1 7.895 0.306 -0.280 0.00 0.00 +0.091 A ATOM 15 C LIG 1 8.688 -0.850 -0.258 0.00 0.00 +0.015 A ATOM 16 C LIG 1 8.093 -2.110 -0.301 0.00 0.00 +0.001 A ATOM 17 C LIG 1 6.703 -2.224 -0.366 0.00 0.00 +0.016 A BRANCH 14 18 ATOM 18 C LIG 1 8.495 1.680 -0.236 0.00 0.00 +0.420 C ATOM 19 F LIG 1 8.082 2.399 0.842 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.857 1.670 -0.173 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.184 2.424 -1.333 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 N LIG 1 -1.979 0.551 -0.644 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -2.209 1.524 -0.841 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.982 -0.281 -1.215 0.00 0.00 +0.044 A ATOM 25 C LIG 1 -4.276 -0.378 -0.651 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -5.219 -1.086 -1.413 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -6.534 -1.174 -0.983 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -7.179 -1.666 -1.583 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -7.016 -0.599 0.146 0.00 0.00 +0.254 A ATOM 30 C LIG 1 -6.023 0.101 1.014 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -6.591 0.663 2.293 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -5.626 1.589 3.028 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -4.229 0.992 3.043 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -3.711 0.784 1.617 0.00 0.00 +0.036 C ATOM 35 O LIG 1 -8.203 -0.667 0.448 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.982 -1.690 -2.597 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 -3.739 -1.583 -3.091 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -4.720 0.182 0.662 0.00 0.00 -0.027 A ATOM 39 C LIG 1 -2.730 -0.885 -2.458 0.00 0.00 +0.043 A ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 5