REMARK Name = BDB028433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 1.060 1.453 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.482 0.876 0.811 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.513 0.097 1.414 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.274 -0.472 2.663 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.329 -1.276 3.301 0.00 0.00 +0.272 A ATOM 6 N LIG 1 2.498 -1.405 2.593 0.00 0.00 -0.242 N ATOM 7 H LIG 1 3.236 -1.961 3.012 0.00 0.00 +0.192 HD ATOM 8 N LIG 1 2.751 -0.888 1.361 0.00 0.00 -0.174 NA ATOM 9 O LIG 1 1.160 -1.792 4.399 0.00 0.00 -0.266 OA ATOM 10 C LIG 1 -0.953 -0.284 3.312 0.00 0.00 +0.014 A ATOM 11 C LIG 1 1.828 -0.176 0.779 0.00 0.00 +0.087 A ATOM 12 C LIG 1 -1.949 0.479 2.704 0.00 0.00 +0.009 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -5.786 2.439 -1.041 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -4.553 2.425 -0.286 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -3.880 1.323 0.201 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -2.748 1.843 0.812 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -2.844 3.239 0.646 0.00 0.00 +0.143 A ATOM 18 N LIG 1 -3.950 3.596 -0.007 0.00 0.00 -0.179 NA BRANCH 15 19 ATOM 19 C LIG 1 -4.333 -0.060 0.036 0.00 0.00 +0.018 A ATOM 20 C LIG 1 -3.702 -0.959 -0.847 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -4.170 -2.276 -0.959 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.257 -2.695 -0.196 0.00 0.00 +0.042 A ATOM 23 CL LIG 1 -5.828 -4.311 -0.340 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -5.885 -1.817 0.683 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -5.424 -0.504 0.800 0.00 0.00 +0.013 A BRANCH 20 26 ATOM 26 C LIG 1 -2.579 -0.562 -1.649 0.00 0.00 +0.100 C ATOM 27 N LIG 1 -1.661 -0.247 -2.285 0.00 0.00 -0.191 NA ENDBRANCH 20 26 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 28 ATOM 28 C LIG 1 2.089 0.390 -0.623 0.00 0.00 +0.174 C BRANCH 28 29 ATOM 29 N LIG 1 3.452 0.153 -1.040 0.00 0.00 -0.228 N ATOM 30 C LIG 1 4.490 0.995 -0.754 0.00 0.00 +0.254 C ATOM 31 O LIG 1 4.471 2.072 -0.190 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 5.695 0.355 -1.279 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.315 -0.845 -1.853 0.00 0.00 +0.049 A ATOM 34 C LIG 1 6.230 -1.695 -2.444 0.00 0.00 +0.014 A ATOM 35 C LIG 1 7.570 -1.293 -2.441 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.957 -0.069 -1.854 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.011 0.774 -1.262 0.00 0.00 +0.014 A ATOM 38 C LIG 1 3.867 -0.972 -1.696 0.00 0.00 +0.254 C ATOM 39 O LIG 1 3.214 -1.914 -2.102 0.00 0.00 -0.270 OA ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 5