REMARK Name = BDB043470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.050 -0.401 -0.946 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.073 0.556 -0.725 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.413 0.112 -1.400 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.205 -0.210 -2.778 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.202 -1.190 -2.979 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.064 -1.187 -2.097 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.039 -1.858 -2.439 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.308 0.854 0.756 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.715 -0.153 1.648 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.938 0.138 2.996 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.756 1.437 3.463 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.028 1.793 5.124 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.353 2.448 2.595 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.130 2.159 1.246 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.471 1.207 -1.375 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.372 2.334 -2.209 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.335 3.341 -2.153 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.196 4.713 -3.182 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.407 3.246 -1.268 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.517 2.134 -0.435 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.557 1.120 -0.488 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.324 -0.205 -0.185 0.00 0.00 +0.098 C BRANCH 22 24 ATOM 23 C LIG 1 2.027 -2.710 0.219 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.587 -1.374 0.796 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.503 0.170 -1.100 0.00 0.00 +0.194 C BRANCH 25 26 ATOM 26 S LIG 1 3.608 1.383 -0.414 0.00 0.00 -0.001 S ATOM 27 O LIG 1 2.807 2.473 0.114 0.00 0.00 -0.169 OA ATOM 28 O LIG 1 4.638 1.653 -1.400 0.00 0.00 -0.169 OA BRANCH 26 29 ATOM 29 C LIG 1 4.420 0.590 0.948 0.00 0.00 +0.088 A ATOM 30 C LIG 1 5.316 -0.453 0.691 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.955 -1.084 1.758 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.706 -0.667 3.067 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.826 0.389 3.315 0.00 0.00 +0.002 A ATOM 34 C LIG 1 4.183 1.026 2.255 0.00 0.00 +0.027 A ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 -1.804 -2.590 -3.118 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 C LIG 1 -1.819 -3.385 -1.843 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -1.828 -2.959 -0.701 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.879 -4.711 -2.078 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.888 -5.126 -1.190 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10