REMARK Name = BDB021159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.780 -2.013 -1.321 0.00 0.00 +0.257 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.833 -2.574 0.003 0.00 0.00 -0.489 OA BRANCH 2 11 ATOM 3 N LIG 1 -7.683 -0.539 0.787 0.00 0.00 -0.222 N ATOM 4 C LIG 1 -6.691 -1.283 0.200 0.00 0.00 +0.258 C ATOM 5 O LIG 1 -6.757 -1.923 -0.833 0.00 0.00 -0.269 OA ATOM 6 C LIG 1 -5.497 -1.136 1.035 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -5.825 -0.265 2.061 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -4.926 0.101 3.047 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.649 -0.463 2.989 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.308 -1.353 1.952 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.230 -1.679 0.949 0.00 0.00 +0.133 A ATOM 12 C LIG 1 -7.214 0.148 1.871 0.00 0.00 +0.255 C ATOM 13 O LIG 1 -7.776 0.979 2.558 0.00 0.00 -0.270 OA BRANCH 3 20 ATOM 14 O LIG 1 -12.367 1.807 -0.875 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -11.365 1.172 -0.557 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -10.120 1.549 -0.999 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -10.085 2.410 -1.528 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -8.902 1.009 -0.648 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -7.854 1.545 -1.008 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -8.966 -0.305 0.140 0.00 0.00 +0.171 C ATOM 21 C LIG 1 -10.161 -0.282 1.089 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -11.436 -0.084 0.281 0.00 0.00 +0.098 C ENDBRANCH 3 20 ENDBRANCH 2 11 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -2.327 -1.977 -1.802 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 O LIG 1 -1.499 -1.063 -1.075 0.00 0.00 -0.374 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.790 0.324 -1.242 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 -1.719 0.838 -2.687 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 O LIG 1 -0.577 0.418 -3.432 0.00 0.00 -0.375 OA BRANCH 27 28 ATOM 28 C LIG 1 0.697 0.686 -2.851 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 C LIG 1 1.015 2.177 -2.715 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 O LIG 1 2.334 2.377 -2.210 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 2.399 2.347 -0.783 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 3.861 2.271 -0.333 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 O LIG 1 4.522 1.060 -0.717 0.00 0.00 -0.375 OA BRANCH 33 34 ATOM 34 C LIG 1 4.040 -0.105 -0.041 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 C LIG 1 4.976 -1.285 -0.314 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 O LIG 1 6.110 -1.311 0.561 0.00 0.00 -0.377 OA BRANCH 36 37 ATOM 37 C LIG 1 7.069 -0.294 0.272 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 8.327 -0.593 1.084 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 9.418 0.448 0.837 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 10.656 0.255 1.720 0.00 0.00 +0.001 C BRANCH 40 41 ATOM 41 C LIG 1 11.432 -1.028 1.404 0.00 0.00 +0.016 C BRANCH 41 42 ATOM 42 C LIG 1 12.676 -1.207 2.270 0.00 0.00 +0.108 C ATOM 43 CL LIG 1 13.922 0.010 1.912 0.00 0.00 -0.125 Cl ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 23