REMARK Name = BDB005079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 0.081 0.568 0.00 0.00 +0.029 A ATOM 2 C LIG 1 2.429 0.146 -0.166 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.992 -0.989 -0.776 0.00 0.00 -0.029 A ATOM 4 C LIG 1 2.330 -2.215 -0.663 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.120 -2.292 0.022 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.572 -1.150 0.617 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.708 1.275 1.080 0.00 0.00 -0.316 N ATOM 8 H LIG 1 1.459 1.912 1.329 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.235 1.240 2.174 0.00 0.00 +0.231 C BRANCH 9 13 ATOM 10 C LIG 1 -4.529 0.748 1.099 0.00 0.00 +0.145 C ATOM 11 C LIG 1 -3.552 1.279 0.025 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -2.106 1.333 0.436 0.00 0.00 -0.016 C ATOM 13 C LIG 1 -1.687 1.194 1.711 0.00 0.00 -0.005 C ATOM 14 C LIG 1 -2.678 1.004 2.761 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -3.975 0.794 2.494 0.00 0.00 +0.005 C BRANCH 10 16 ATOM 16 O LIG 1 -5.726 1.535 1.114 0.00 0.00 -0.371 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.663 1.187 0.089 0.00 0.00 +0.176 C BRANCH 17 18 ATOM 18 C LIG 1 -7.565 0.021 0.538 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 N LIG 1 -8.601 -0.435 -0.408 0.00 0.00 -0.301 NA BRANCH 19 21 ATOM 20 C LIG 1 -7.110 -2.147 -1.490 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -8.062 -0.969 -1.670 0.00 0.00 +0.081 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -9.630 0.581 -0.694 0.00 0.00 +0.081 C ATOM 23 C LIG 1 -10.397 1.049 0.538 0.00 0.00 +0.020 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 BRANCH 9 24 ATOM 24 O LIG 1 -0.030 2.460 2.865 0.00 0.00 -0.370 OA ATOM 25 H LIG 1 -0.423 3.132 2.283 0.00 0.00 +0.212 HD ENDBRANCH 9 24 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 26 ATOM 26 C LIG 1 4.299 -0.878 -1.528 0.00 0.00 +0.138 C BRANCH 26 27 ATOM 27 N LIG 1 5.372 -0.653 -0.566 0.00 0.00 -0.324 N ATOM 28 H LIG 1 5.356 -1.362 0.162 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 6.668 -0.578 -1.117 0.00 0.00 +0.130 A ATOM 30 C LIG 1 7.772 -0.367 -0.264 0.00 0.00 +0.041 A ATOM 31 C LIG 1 9.041 -0.317 -0.873 0.00 0.00 +0.088 A ATOM 32 C LIG 1 10.159 -0.122 -0.035 0.00 0.00 +0.063 A ATOM 33 C LIG 1 10.014 0.028 1.359 0.00 0.00 +0.015 A ATOM 34 C LIG 1 8.760 -0.005 1.945 0.00 0.00 +0.002 A ATOM 35 N LIG 1 9.158 -0.448 -2.214 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 8.040 -0.614 -2.930 0.00 0.00 +0.223 A ATOM 37 C LIG 1 7.647 -0.199 1.139 0.00 0.00 +0.013 A ATOM 38 N LIG 1 6.802 -0.684 -2.447 0.00 0.00 -0.220 NA BRANCH 32 39 ATOM 39 C LIG 1 11.566 -0.059 -0.544 0.00 0.00 +0.244 C ATOM 40 O LIG 1 12.517 0.108 0.213 0.00 0.00 -0.270 OA ATOM 41 N LIG 1 11.780 -0.192 -1.883 0.00 0.00 -0.325 N ATOM 42 H LIG 1 12.724 -0.138 -2.237 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 11.003 -0.316 -2.526 0.00 0.00 +0.145 HD ENDBRANCH 32 39 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 14