REMARK Name = BDB055967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.406 1.707 0.904 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.130 2.442 1.979 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 2.124 2.411 1.728 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.092 1.880 2.832 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.103 1.661 1.276 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.511 2.996 1.584 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.710 3.414 1.969 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.973 1.080 0.153 0.00 0.00 +0.048 C BRANCH 8 9 ATOM 9 C LIG 1 -3.523 1.069 0.350 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.118 2.477 0.163 0.00 0.00 +0.020 C ATOM 11 C LIG 1 -3.894 0.522 1.739 0.00 0.00 +0.020 C BRANCH 9 14 ATOM 12 N LIG 1 -5.486 -0.069 -0.660 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -6.033 0.562 -0.090 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.123 0.140 -0.737 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -3.439 -0.385 -1.614 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -6.185 -0.821 -1.684 0.00 0.00 +0.107 C BRANCH 16 18 ATOM 17 C LIG 1 -7.478 -2.287 -0.074 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -7.574 -1.275 -1.218 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -8.349 -1.881 -2.389 0.00 0.00 +0.009 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 1.022 0.297 0.671 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 N LIG 1 2.506 0.305 0.597 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 3.139 -1.034 0.734 0.00 0.00 +0.033 C ATOM 23 C LIG 1 2.786 -2.021 -0.399 0.00 0.00 +0.029 C ATOM 24 C LIG 1 2.763 -1.697 2.081 0.00 0.00 +0.029 C ATOM 25 C LIG 1 4.673 -0.806 0.783 0.00 0.00 +0.135 C ATOM 26 N LIG 1 5.202 -0.039 -0.340 0.00 0.00 -0.267 N ATOM 27 C LIG 1 4.439 0.943 -0.961 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.894 1.691 -1.833 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 2.940 0.989 -0.653 0.00 0.00 +0.181 C BRANCH 26 30 ATOM 30 C LIG 1 6.623 -0.026 -0.473 0.00 0.00 +0.057 A ATOM 31 C LIG 1 7.423 1.092 -0.161 0.00 0.00 +0.062 A ATOM 32 CL LIG 1 6.785 2.515 0.590 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 8.811 1.038 -0.347 0.00 0.00 +0.024 A ATOM 34 C LIG 1 9.408 -0.127 -0.830 0.00 0.00 +0.040 A ATOM 35 C LIG 1 8.617 -1.234 -1.111 0.00 0.00 +0.125 A ATOM 36 F LIG 1 9.192 -2.356 -1.563 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.238 -1.198 -0.932 0.00 0.00 +0.063 A ENDBRANCH 26 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11