REMARK Name = BDB042958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.476 -1.072 1.048 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.277 -0.839 1.862 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.707 -0.150 0.919 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.081 1.316 1.274 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -2.457 1.019 0.767 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -2.211 -0.407 1.151 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.159 -0.380 -0.488 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.351 -0.436 -0.260 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 3.918 -1.448 1.054 0.00 0.00 +0.280 A ATOM 10 C LIG 1 2.672 -1.340 1.685 0.00 0.00 +0.187 A ATOM 11 N LIG 1 2.607 -1.572 3.017 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 3.760 -1.856 3.645 0.00 0.00 +0.247 A ATOM 13 N LIG 1 4.971 -1.946 3.067 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.054 -1.738 1.742 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 4.044 -1.220 -0.302 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 5.852 -1.569 -1.826 0.00 0.00 +0.082 A ATOM 17 C LIG 1 4.851 -2.090 -0.996 0.00 0.00 +0.143 A ATOM 18 C LIG 1 4.632 -3.473 -0.961 0.00 0.00 +0.050 A ATOM 19 C LIG 1 5.436 -4.319 -1.728 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.432 -3.782 -2.543 0.00 0.00 +0.124 A ATOM 21 F LIG 1 7.189 -4.603 -3.282 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.644 -2.411 -2.610 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 6.906 0.514 -1.002 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.055 -0.116 -1.921 0.00 0.00 +0.250 C ATOM 25 O LIG 1 5.451 0.466 -2.820 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 7.094 1.972 -1.173 0.00 0.00 +0.070 C ATOM 27 C LIG 1 7.468 2.720 0.108 0.00 0.00 +0.028 C ATOM 28 C LIG 1 8.089 2.292 -2.295 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 9.153 -0.472 -0.515 0.00 0.00 +0.024 C ATOM 30 C LIG 1 7.731 -0.232 -0.034 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -3.530 1.633 1.591 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -3.784 3.134 1.196 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -2.558 4.040 1.379 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.941 3.753 1.997 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.840 0.791 1.463 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -5.419 0.700 0.042 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -6.571 -0.317 -0.010 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 -7.242 -0.356 -1.325 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -6.360 -0.928 -2.351 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -8.552 -1.084 -1.293 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 -8.574 -2.500 -0.669 0.00 0.00 +0.177 C BRANCH 41 42 ATOM 42 O LIG 1 -8.427 -2.507 0.748 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 -9.271 -2.226 1.141 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 -9.630 -0.172 -0.667 0.00 0.00 +0.177 C BRANCH 44 45 ATOM 45 O LIG 1 -9.596 1.112 -1.292 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 -8.643 1.270 -1.465 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17