REMARK Name = BDB004394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.484 -4.662 -2.040 0.00 0.00 +0.173 C ATOM 2 N LIG 1 0.348 -3.870 -1.623 0.00 0.00 -0.266 N ATOM 3 C LIG 1 0.342 -2.787 -0.770 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -0.992 -2.406 -0.691 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.680 -3.284 -1.550 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -0.868 -4.177 -2.116 0.00 0.00 -0.179 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.484 -1.305 0.109 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -1.935 -0.135 -0.522 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.333 0.986 0.226 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -2.300 0.881 1.629 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -2.718 2.037 2.459 0.00 0.00 +0.256 A ATOM 12 N LIG 1 -3.127 3.153 1.773 0.00 0.00 -0.328 N ATOM 13 H LIG 1 -3.423 3.936 2.345 0.00 0.00 +0.168 HD ATOM 14 C LIG 1 -3.146 3.262 0.409 0.00 0.00 +0.091 A ATOM 15 O LIG 1 -2.694 1.999 3.684 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 -1.876 -0.294 2.265 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -2.765 2.263 -0.407 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -1.463 -1.385 1.504 0.00 0.00 +0.009 A BRANCH 17 19 ATOM 19 C LIG 1 -2.749 2.378 -1.916 0.00 0.00 +0.115 C BRANCH 19 20 ATOM 20 N LIG 1 -3.054 3.711 -2.434 0.00 0.00 -0.326 NA ATOM 21 H LIG 1 -3.132 3.651 -3.449 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -2.247 4.311 -2.264 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 4 7 BRANCH 3 23 ATOM 23 C LIG 1 1.526 -2.223 -0.109 0.00 0.00 +0.058 A ATOM 24 C LIG 1 1.999 -0.929 -0.403 0.00 0.00 +0.105 A ATOM 25 C LIG 1 3.055 -0.394 0.352 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.694 -1.149 1.339 0.00 0.00 +0.070 A ATOM 27 C LIG 1 3.246 -2.438 1.607 0.00 0.00 +0.080 A ATOM 28 CL LIG 1 4.030 -3.368 2.824 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 2.167 -2.965 0.897 0.00 0.00 +0.152 A ATOM 30 F LIG 1 1.729 -4.203 1.180 0.00 0.00 -0.203 F BRANCH 24 31 ATOM 31 C LIG 1 1.429 -0.147 -1.466 0.00 0.00 +0.104 C ATOM 32 N LIG 1 0.965 0.482 -2.325 0.00 0.00 -0.191 NA ENDBRANCH 24 31 BRANCH 25 33 ATOM 33 O LIG 1 3.503 0.878 0.085 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 3.204 1.799 1.159 0.00 0.00 +0.174 C ATOM 35 C LIG 1 3.092 3.240 0.738 0.00 0.00 +0.048 C ATOM 36 C LIG 1 1.860 2.478 1.128 0.00 0.00 +0.048 C ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 3 23 TORSDOF 7