REMARK Name = BDB056630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.190 0.681 -0.037 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.491 0.988 -0.679 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.638 -0.027 -0.426 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.617 -0.496 1.032 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.259 -1.018 1.527 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.040 -2.481 1.096 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.055 -0.199 1.027 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.043 -0.366 1.567 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.968 2.412 -0.354 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.033 2.904 0.959 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.493 4.198 1.217 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.898 5.014 0.164 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.461 6.607 0.483 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.850 4.545 -1.145 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.391 3.250 -1.403 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.806 -1.171 -1.425 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.811 -1.577 -2.324 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.043 -2.618 -3.227 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.803 -3.085 -4.326 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.268 -3.276 -3.253 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.270 -2.891 -2.368 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.041 -1.848 -1.467 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.006 1.386 -0.585 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.359 2.982 1.414 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.997 2.020 0.423 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.715 0.677 -1.748 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 2.380 -0.960 -1.572 0.00 0.00 -0.026 S ATOM 28 O LIG 1 1.330 -1.834 -1.089 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 2.999 -1.257 -2.854 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 3.689 -0.915 -0.362 0.00 0.00 +0.131 C ATOM 31 C LIG 1 4.841 0.009 -0.727 0.00 0.00 +0.026 C ATOM 32 C LIG 1 5.972 -0.454 0.184 0.00 0.00 +0.002 C ATOM 33 C LIG 1 5.725 -1.941 0.433 0.00 0.00 +0.002 C ATOM 34 C LIG 1 4.385 -2.267 -0.221 0.00 0.00 +0.026 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.206 -0.948 3.078 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.333 -1.664 3.768 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.460 -1.229 3.938 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.998 -2.895 4.191 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -2.812 -3.245 4.608 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10