REMARK Name = BDB017615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.737 -1.889 0.192 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.608 -1.094 0.706 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.322 -1.955 0.747 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.026 -2.635 -0.527 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.159 -3.409 -0.973 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.479 -2.604 -1.070 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.615 -0.306 0.729 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.771 0.322 -0.188 0.00 0.00 +0.030 A ATOM 9 C LIG 1 4.471 -0.164 -0.399 0.00 0.00 +0.040 A ATOM 10 BR LIG 1 3.436 0.797 -1.677 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 4.001 -1.296 0.298 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.889 -1.923 1.195 0.00 0.00 +0.025 A ATOM 13 C LIG 1 6.183 -1.444 1.407 0.00 0.00 +0.015 A BRANCH 7 17 ATOM 14 C LIG 1 7.266 2.507 1.586 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.228 1.504 1.193 0.00 0.00 -0.314 N ATOM 16 H LIG 1 9.210 1.707 1.345 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.996 0.172 0.954 0.00 0.00 +0.244 C ATOM 18 O LIG 1 8.927 -0.627 0.935 0.00 0.00 -0.270 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -0.461 -1.696 -1.574 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 -1.770 -1.003 -1.256 0.00 0.00 -0.031 A ATOM 21 C LIG 1 -1.851 0.395 -1.242 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -3.065 1.026 -0.952 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -4.230 0.290 -0.688 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.487 1.024 -0.403 0.00 0.00 +0.045 A ATOM 25 N LIG 1 -6.673 0.313 -0.228 0.00 0.00 -0.343 N ATOM 26 H LIG 1 -6.695 -0.563 -0.742 0.00 0.00 +0.146 HD ATOM 27 C LIG 1 -7.960 1.000 -0.216 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -7.830 2.304 0.562 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -6.702 3.168 -0.010 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.466 2.370 -0.330 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -4.220 3.141 -0.589 0.00 0.00 +0.254 A ATOM 32 O LIG 1 -4.192 4.367 -0.539 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -4.135 -1.109 -0.689 0.00 0.00 +0.012 A ATOM 34 N LIG 1 -3.103 2.423 -0.905 0.00 0.00 -0.322 N ATOM 35 H LIG 1 -2.269 2.967 -1.080 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -2.923 -1.747 -0.976 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4