REMARK Name = BDB042937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.170 -0.297 -0.001 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.046 -1.106 0.551 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.376 0.228 0.976 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.587 0.826 -0.051 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.945 0.538 0.471 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.819 -0.082 1.806 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.401 0.219 2.279 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.825 0.764 0.991 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.725 1.720 0.517 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.766 1.934 -0.396 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.441 3.106 -0.413 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -4.139 4.044 0.513 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.156 3.779 1.395 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.410 2.664 1.434 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.143 1.050 -1.382 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.365 -0.261 -1.028 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.231 -0.690 -0.011 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.333 -2.053 0.296 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -4.643 -2.980 -0.474 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -4.759 -4.285 -0.195 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.841 -2.575 -1.535 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.703 -1.215 -1.815 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -5.954 0.240 0.867 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -7.106 0.911 0.431 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -5.476 0.364 1.996 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.944 0.557 -0.745 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.359 1.011 -2.079 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.377 -0.910 -0.784 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.628 1.943 1.360 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -8.048 3.241 0.664 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -8.757 1.383 2.227 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 3.496 -0.893 0.285 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 3.101 -3.410 -0.195 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.818 -2.127 -0.626 0.00 0.00 -0.000 C ATOM 35 C LIG 1 3.562 -1.870 -2.117 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 4.607 0.188 0.086 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.456 0.437 1.344 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 6.324 -0.751 1.785 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 7.288 -1.221 0.772 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 7.835 -2.518 1.191 0.00 0.00 +0.104 C BRANCH 39 41 ATOM 41 C LIG 1 8.395 -0.259 0.549 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 8.249 0.515 -0.777 0.00 0.00 +0.086 C ATOM 43 C LIG 1 8.238 -0.422 -1.987 0.00 0.00 +0.018 C BRANCH 42 44 ATOM 44 C LIG 1 9.383 1.525 -0.910 0.00 0.00 +0.215 C ATOM 45 O LIG 1 10.362 1.573 -0.174 0.00 0.00 -0.276 OA ATOM 46 N LIG 1 9.249 2.414 -1.937 0.00 0.00 -0.329 N ATOM 47 H LIG 1 9.980 3.101 -2.068 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 8.454 2.423 -2.560 0.00 0.00 +0.145 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15