REMARK Name = BDB042973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.990 -1.758 -0.415 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.004 -2.836 -0.503 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.721 -2.116 -0.926 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.406 -2.978 -1.553 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.973 -3.119 -0.198 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.302 -1.869 0.219 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.197 -0.874 -1.663 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.457 -0.485 -0.886 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.174 -0.995 0.426 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -4.234 -1.986 0.116 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -4.564 -3.277 0.351 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -5.794 -3.512 0.836 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.726 -2.580 1.111 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.415 -1.290 0.892 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.901 0.333 0.206 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.535 2.534 0.975 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.855 1.198 1.279 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.064 0.845 2.618 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.944 1.808 3.625 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.594 3.114 3.300 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.455 4.020 4.277 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.370 3.487 1.984 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.128 3.317 -1.319 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -4.163 2.909 -0.395 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -2.962 2.830 -0.652 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.571 3.562 -1.088 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.370 2.291 -0.814 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.857 4.649 -0.055 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.313 5.098 -2.833 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.633 3.621 -2.666 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 2.449 -3.064 -0.064 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.940 -4.551 -0.022 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.209 -4.754 0.814 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.110 -5.204 -1.396 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.186 -2.138 -1.071 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.662 -1.819 -0.798 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 4.894 -1.086 0.531 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.282 -0.686 0.826 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 7.149 -1.844 1.045 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 6.829 0.230 -0.192 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 8.046 1.060 0.276 0.00 0.00 +0.154 C BRANCH 41 42 ATOM 42 O LIG 1 8.519 1.845 -0.832 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 7.902 2.604 -0.883 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 7.715 2.008 1.436 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 6.788 3.002 0.971 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 6.406 3.881 2.022 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17