REMARK Name = BDB052179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.651 -1.020 -0.290 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.379 -1.185 -1.228 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.548 -0.420 -1.160 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.697 0.510 -0.131 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.679 0.682 0.810 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.489 -0.074 0.730 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.918 -1.836 -0.380 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -4.031 -0.693 0.108 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.052 -1.032 -0.812 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -3.943 -0.939 1.308 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.112 -0.049 -0.488 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -9.339 1.485 2.984 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -8.228 1.096 2.053 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -8.339 -0.057 1.263 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.293 -0.442 0.423 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.129 0.320 0.396 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -5.998 1.471 1.168 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -7.046 1.851 2.007 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -3.194 -0.745 -2.242 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -3.944 -1.817 -3.024 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -4.169 -1.784 -4.224 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.365 -2.867 -2.291 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -4.833 -3.440 -2.934 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 2.464 -0.698 -2.136 0.00 0.00 -0.484 OA BRANCH 24 25 ATOM 25 C LIG 1 3.560 0.204 -2.316 0.00 0.00 +0.305 C BRANCH 25 26 ATOM 26 C LIG 1 4.681 -0.197 -1.438 0.00 0.00 +0.166 A ATOM 27 C LIG 1 5.217 -1.396 -1.018 0.00 0.00 +0.083 A ATOM 28 C LIG 1 4.789 -2.775 -1.332 0.00 0.00 +0.069 C ATOM 29 N LIG 1 6.290 -1.156 -0.190 0.00 0.00 -0.214 NA ATOM 30 C LIG 1 6.369 0.160 -0.130 0.00 0.00 +0.228 A ATOM 31 O LIG 1 5.418 0.809 -0.873 0.00 0.00 -0.437 OA BRANCH 30 32 ATOM 32 C LIG 1 7.316 0.994 0.607 0.00 0.00 +0.037 A ATOM 33 C LIG 1 7.272 2.396 0.553 0.00 0.00 +0.014 A ATOM 34 C LIG 1 8.192 3.169 1.270 0.00 0.00 +0.021 A ATOM 35 C LIG 1 9.165 2.544 2.047 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 10.296 3.495 2.928 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 9.226 1.155 2.114 0.00 0.00 +0.021 A ATOM 38 C LIG 1 8.305 0.385 1.397 0.00 0.00 +0.014 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11