REMARK Name = BDB052706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.558 -2.541 2.289 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.882 -2.109 1.642 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -2.285 -2.342 0.309 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -1.467 -3.086 -0.710 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -3.544 -1.867 -0.122 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -4.402 -1.144 0.718 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -3.993 -0.907 2.028 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -2.758 -1.378 2.478 0.00 0.00 +0.005 A BRANCH 6 9 ATOM 9 C LIG 1 -5.698 -0.652 0.228 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -5.878 0.672 -0.249 0.00 0.00 -0.036 A ATOM 11 C LIG 1 -7.157 1.058 -0.689 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -8.230 0.165 -0.672 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -8.050 -1.132 -0.211 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.794 -1.536 0.236 0.00 0.00 +0.009 A BRANCH 10 15 ATOM 15 C LIG 1 -4.695 1.634 -0.263 0.00 0.00 +0.077 C BRANCH 15 16 ATOM 16 C LIG 1 -4.889 3.010 -0.910 0.00 0.00 +0.238 C BRANCH 16 17 ATOM 17 O LIG 1 -5.758 3.849 -0.128 0.00 0.00 -0.450 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.173 4.491 0.907 0.00 0.00 +0.398 C ATOM 19 O LIG 1 -3.998 4.434 1.230 0.00 0.00 -0.227 OA ATOM 20 N LIG 1 -6.094 5.223 1.570 0.00 0.00 -0.295 N ATOM 21 H LIG 1 -7.067 5.133 1.325 0.00 0.00 +0.148 HD ATOM 22 H LIG 1 -5.819 5.682 2.425 0.00 0.00 +0.148 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 0.497 -1.404 2.303 0.00 0.00 +0.044 C BRANCH 23 27 ATOM 24 C LIG 1 2.145 -0.236 -1.528 0.00 0.00 +0.121 A ATOM 25 C LIG 1 2.764 -1.224 -0.766 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.231 -1.598 0.474 0.00 0.00 +0.007 A ATOM 27 C LIG 1 1.069 -0.993 0.967 0.00 0.00 -0.047 A ATOM 28 C LIG 1 0.454 0.004 0.202 0.00 0.00 +0.007 A ATOM 29 C LIG 1 0.990 0.374 -1.033 0.00 0.00 +0.046 A BRANCH 24 30 ATOM 30 O LIG 1 2.548 0.229 -2.746 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 3.716 -0.318 -3.363 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 C LIG 1 4.968 0.479 -2.992 0.00 0.00 +0.270 C BRANCH 32 33 ATOM 33 O LIG 1 5.513 -0.029 -1.765 0.00 0.00 -0.486 OA BRANCH 33 39 ATOM 34 C LIG 1 9.858 3.102 0.156 0.00 0.00 +0.044 C ATOM 35 C LIG 1 8.709 2.298 -0.378 0.00 0.00 -0.047 A ATOM 36 C LIG 1 7.397 2.583 0.020 0.00 0.00 +0.027 A ATOM 37 C LIG 1 6.328 1.812 -0.449 0.00 0.00 +0.084 A ATOM 38 CL LIG 1 4.740 2.206 0.103 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 6.557 0.751 -1.332 0.00 0.00 +0.157 A ATOM 40 C LIG 1 7.871 0.436 -1.696 0.00 0.00 +0.084 A ATOM 41 CL LIG 1 8.228 -0.912 -2.718 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 8.939 1.207 -1.226 0.00 0.00 +0.027 A ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 1 43 ATOM 43 C LIG 1 0.005 -3.918 1.867 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 N LIG 1 1.010 -4.431 2.807 0.00 0.00 -0.329 NA ATOM 45 H LIG 1 1.323 -5.347 2.487 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 0.575 -4.585 3.716 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 15