REMARK Name = BDB003448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.406 0.752 0.091 0.00 0.00 -0.323 N ATOM 2 C LIG 1 0.977 0.771 0.080 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.345 -0.347 0.817 0.00 0.00 +0.090 A ATOM 4 C LIG 1 2.703 -0.638 1.021 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.686 0.201 0.465 0.00 0.00 -0.033 A ATOM 6 C LIG 1 3.283 1.326 -0.271 0.00 0.00 +0.006 A ATOM 7 N LIG 1 0.245 -1.026 1.256 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 1.931 1.633 -0.476 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.806 -0.384 0.783 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.163 -0.075 0.658 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.623 -0.010 2.109 0.00 0.00 +0.214 C ATOM 12 C LIG 1 6.962 0.701 2.274 0.00 0.00 +0.056 C ATOM 13 O LIG 1 5.781 -1.373 2.536 0.00 0.00 -0.390 OA ATOM 14 N LIG 1 5.902 -2.195 1.392 0.00 0.00 -0.093 NA ATOM 15 C LIG 1 5.555 -1.484 0.369 0.00 0.00 +0.066 C ATOM 16 C LIG 1 5.538 -2.030 -1.021 0.00 0.00 +0.065 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 -2.242 -0.819 0.998 0.00 0.00 +0.154 C ATOM 18 N LIG 1 -2.346 -2.288 1.019 0.00 0.00 -0.227 N ATOM 19 C LIG 1 -2.138 -2.958 2.247 0.00 0.00 +0.408 C ATOM 20 O LIG 1 -2.024 -4.176 2.372 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 -2.125 -2.219 3.398 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 -2.125 -0.793 3.445 0.00 0.00 +0.236 C ATOM 23 C LIG 1 -2.829 -0.205 2.256 0.00 0.00 +0.072 C BRANCH 18 24 ATOM 24 C LIG 1 -2.521 -2.990 -0.198 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -2.994 -4.378 -0.190 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -2.895 -5.190 -1.257 0.00 0.00 -0.003 C ATOM 27 C LIG 1 -2.353 -4.705 -2.570 0.00 0.00 +0.141 C ATOM 28 CL LIG 1 -0.641 -5.213 -2.695 0.00 0.00 -0.114 Cl ATOM 29 C LIG 1 -2.523 -3.178 -2.702 0.00 0.00 +0.212 C ATOM 30 F LIG 1 -1.696 -2.680 -3.664 0.00 0.00 -0.239 F ATOM 31 C LIG 1 -2.330 -2.427 -1.411 0.00 0.00 +0.035 C ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 35 ATOM 32 C LIG 1 -2.695 3.849 -1.766 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -2.236 2.703 -2.682 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -1.181 1.784 -2.048 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -1.284 1.750 -0.517 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -1.131 3.151 0.111 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -1.557 4.279 -0.837 0.00 0.00 +0.033 C BRANCH 32 39 ATOM 38 C LIG 1 -4.629 4.396 -0.480 0.00 0.00 +0.194 C ATOM 39 O LIG 1 -3.804 3.359 -1.000 0.00 0.00 -0.380 OA ENDBRANCH 32 39 ENDBRANCH 1 35 TORSDOF 5