REMARK Name = BDB052181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.136 -0.036 -0.329 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.237 -0.083 -0.028 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.053 -1.072 -0.581 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.490 -2.025 -1.434 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.870 -1.987 -1.742 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.679 -0.995 -1.196 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.017 1.030 0.278 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 4.338 0.430 1.015 0.00 0.00 +0.409 C ATOM 9 N LIG 1 2.973 0.509 1.250 0.00 0.00 -0.252 N ATOM 10 O LIG 1 5.129 -0.009 1.844 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 4.693 0.913 -0.240 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 10.151 0.455 -1.763 0.00 0.00 +0.044 C ATOM 13 C LIG 1 8.705 0.573 -1.378 0.00 0.00 -0.050 A ATOM 14 C LIG 1 8.142 1.828 -1.103 0.00 0.00 +0.007 A ATOM 15 C LIG 1 6.806 1.934 -0.712 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.045 0.776 -0.573 0.00 0.00 +0.133 A ATOM 17 C LIG 1 6.583 -0.481 -0.844 0.00 0.00 +0.047 A ATOM 18 C LIG 1 7.919 -0.581 -1.234 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 2.462 -0.097 2.478 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 2.249 -1.600 2.337 0.00 0.00 +0.322 C ATOM 21 O LIG 1 2.843 -2.376 1.605 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 1.300 -2.062 3.181 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 1.293 -3.026 3.002 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 -2.395 -1.224 -0.368 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.051 -0.217 0.408 0.00 0.00 +0.285 C BRANCH 25 26 ATOM 26 C LIG 1 -4.527 -0.478 0.497 0.00 0.00 +0.089 A ATOM 27 C LIG 1 -5.145 -1.638 0.930 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -4.546 -2.916 1.401 0.00 0.00 +0.053 C ATOM 29 S LIG 1 -6.844 -1.458 0.834 0.00 0.00 -0.072 S ATOM 30 C LIG 1 -6.659 0.152 0.252 0.00 0.00 +0.109 A ATOM 31 N LIG 1 -5.402 0.538 0.129 0.00 0.00 -0.240 NA BRANCH 30 32 ATOM 32 C LIG 1 -7.816 1.006 -0.093 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -9.144 0.686 0.239 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -10.201 1.536 -0.115 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -9.943 2.720 -0.801 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -11.241 3.763 -1.229 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -8.638 3.062 -1.138 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -7.585 2.211 -0.785 0.00 0.00 +0.012 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11