REMARK Name = BDB027117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.703 1.635 -1.376 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.412 0.830 -0.954 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.540 1.659 -0.935 0.00 0.00 +0.048 A ATOM 4 C LIG 1 2.822 1.210 -0.579 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.962 -0.134 -0.206 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.859 -0.988 -0.210 0.00 0.00 +0.014 A ATOM 7 N LIG 1 1.132 2.916 -1.315 0.00 0.00 -0.360 N ATOM 8 H LIG 1 1.736 3.724 -1.389 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 0.588 -0.518 -0.568 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -0.211 2.918 -1.555 0.00 0.00 +0.095 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.282 -0.698 0.183 0.00 0.00 +0.244 C ATOM 12 N LIG 1 5.149 0.159 0.832 0.00 0.00 -0.306 N ATOM 13 H LIG 1 4.808 1.069 1.113 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.550 -1.871 -0.048 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 6.483 -0.299 1.275 0.00 0.00 +0.101 C ATOM 16 C LIG 1 7.520 -0.497 0.149 0.00 0.00 +0.108 C ATOM 17 N LIG 1 8.511 0.291 0.920 0.00 0.00 -0.291 NA ATOM 18 C LIG 1 7.427 0.810 1.783 0.00 0.00 +0.108 C BRANCH 17 19 ATOM 19 C LIG 1 9.414 -0.617 1.675 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 10.477 0.072 2.549 0.00 0.00 +0.402 C ATOM 21 F LIG 1 9.918 0.799 3.542 0.00 0.00 -0.169 F ATOM 22 F LIG 1 11.276 0.890 1.830 0.00 0.00 -0.169 F ATOM 23 F LIG 1 11.271 -0.857 3.134 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 5 11 BRANCH 1 24 ATOM 24 C LIG 1 -2.122 1.302 -1.595 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -2.967 2.195 -1.488 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.508 -0.154 -1.963 0.00 0.00 +0.156 C BRANCH 26 27 ATOM 27 C LIG 1 -3.501 -0.315 -3.116 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -3.286 -1.341 -4.058 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.174 -1.549 -5.115 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.300 -0.742 -5.247 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.538 0.269 -4.320 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.650 0.477 -3.262 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 N LIG 1 -2.888 -0.968 -0.776 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -3.181 -1.885 -1.116 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.972 -0.396 0.030 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -4.310 -1.339 1.195 0.00 0.00 +0.050 C BRANCH 36 40 ATOM 37 C LIG 1 -7.503 0.260 3.624 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -6.173 0.588 3.906 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -5.141 0.066 3.123 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.426 -0.793 2.054 0.00 0.00 -0.046 A ATOM 41 C LIG 1 -6.761 -1.114 1.772 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.794 -0.592 2.554 0.00 0.00 +0.019 A BRANCH 37 44 ATOM 43 N LIG 1 -9.421 1.226 5.078 0.00 0.00 -0.191 NA ATOM 44 C LIG 1 -8.562 0.795 4.428 0.00 0.00 +0.099 C ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 12