REMARK Name = BDB042839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.134 -0.942 -1.458 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.996 -1.099 -0.655 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.516 -2.334 -0.382 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.202 -3.355 -0.921 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.282 -3.250 -1.719 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.749 -2.015 -2.008 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.300 0.022 -0.146 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.083 0.097 -0.677 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.981 0.252 0.554 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.336 0.973 0.369 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.936 -0.352 0.045 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.864 -0.985 0.869 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.054 0.726 1.659 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.232 -0.023 1.328 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.280 -0.521 0.664 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.690 -2.030 0.565 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.779 -2.436 1.564 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.061 -2.483 -0.849 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.245 0.474 -0.042 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.675 0.507 0.506 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 7.454 1.764 0.080 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.524 1.978 -1.375 0.00 0.00 -0.308 NA ATOM 23 C LIG 1 8.310 0.943 -2.048 0.00 0.00 +0.104 C ATOM 24 C LIG 1 8.095 3.297 -1.662 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -3.654 0.270 -1.849 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 -4.766 0.962 0.244 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -3.956 1.196 -0.878 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -3.460 2.486 -1.110 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -3.708 3.510 -0.196 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -4.457 3.245 0.945 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -4.677 4.225 1.830 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.981 1.982 1.180 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -6.426 -0.875 -0.062 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -5.295 -0.365 0.578 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -4.673 -0.972 1.451 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -7.413 -0.148 -0.893 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -8.048 1.046 -0.182 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -6.904 0.222 -2.282 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 -7.701 -2.422 1.394 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -6.739 -2.279 0.225 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12