REMARK Name = BDB047225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.895 -0.366 -2.749 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -3.119 0.260 -2.181 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -3.859 0.998 -3.340 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -4.088 0.233 -4.572 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -3.697 0.754 -5.360 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.444 -1.087 -4.530 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -2.012 -1.026 -3.991 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.099 -1.588 -4.595 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 1.615 -1.015 -0.444 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.359 -1.232 0.118 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.800 -1.026 -0.643 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.724 -0.590 -1.968 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.542 -0.403 -2.533 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.699 -0.607 -1.775 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 2.818 -1.177 0.182 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 2.794 -1.523 1.567 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.228 -1.599 2.089 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 4.824 -0.230 2.423 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 4.706 0.731 1.379 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 5.617 0.529 0.293 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 8.160 0.327 0.303 0.00 0.00 +0.125 A ATOM 22 C LIG 1 6.998 1.057 0.614 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.123 2.331 1.199 0.00 0.00 +0.009 A ATOM 24 C LIG 1 8.377 2.864 1.490 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.522 2.133 1.193 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.415 0.871 0.602 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.119 -1.640 -0.652 0.00 0.00 +0.277 C ATOM 28 O LIG 1 7.965 -0.897 -0.280 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -2.902 1.329 -1.070 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -2.958 0.784 0.251 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.172 0.559 0.836 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.426 0.799 0.273 0.00 0.00 +0.068 A ATOM 33 C LIG 1 -6.605 0.492 0.971 0.00 0.00 +0.034 A ATOM 34 N LIG 1 -7.843 0.814 0.388 0.00 0.00 -0.344 N ATOM 35 H LIG 1 -7.830 0.727 -0.625 0.00 0.00 +0.146 HD ATOM 36 C LIG 1 -9.018 0.210 1.005 0.00 0.00 +0.102 C ATOM 37 C LIG 1 -8.981 0.408 2.512 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -7.755 -0.291 3.087 0.00 0.00 +0.038 C ATOM 39 C LIG 1 -6.513 0.012 2.288 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -5.255 -0.238 2.851 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -4.096 0.032 2.125 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12