REMARK Name = BDB058572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.240 -0.401 -0.136 0.00 0.00 -0.271 N ATOM 2 C LIG 1 -0.577 0.513 -0.972 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -2.038 -0.027 -1.177 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.042 -1.527 -1.569 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.644 -2.141 -1.649 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.177 -1.758 -0.422 0.00 0.00 +0.221 C ATOM 7 O LIG 1 0.811 -2.611 0.191 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.500 2.016 -0.705 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.039 2.861 -1.695 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.127 4.243 -1.500 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.331 4.805 -0.315 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.227 6.504 -0.074 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.878 3.996 0.674 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.963 2.614 0.478 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.012 0.218 -0.030 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.037 1.169 -0.184 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.931 1.424 0.857 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.167 2.603 0.649 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.828 0.737 2.062 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.823 -0.214 2.227 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.924 -0.472 1.190 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.236 0.100 0.878 0.00 0.00 +0.222 C BRANCH 22 24 ATOM 23 C LIG 1 0.537 -1.315 2.986 0.00 0.00 +0.011 C ATOM 24 C LIG 1 0.683 0.062 2.338 0.00 0.00 +0.025 C ATOM 25 C LIG 1 1.469 0.985 3.278 0.00 0.00 +0.011 C ENDBRANCH 22 24 BRANCH 22 26 ATOM 26 S LIG 1 3.007 -0.465 0.767 0.00 0.00 -0.009 S ATOM 27 O LIG 1 3.843 0.634 1.227 0.00 0.00 -0.172 OA ATOM 28 O LIG 1 3.161 -1.767 1.388 0.00 0.00 -0.172 OA BRANCH 26 29 ATOM 29 C LIG 1 3.361 -0.670 -0.993 0.00 0.00 +0.126 C ATOM 30 C LIG 1 3.326 0.660 -1.733 0.00 0.00 +0.031 C ATOM 31 C LIG 1 4.724 -1.336 -1.176 0.00 0.00 +0.031 C ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -0.717 -3.668 -1.781 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 0.545 -4.200 -2.414 0.00 0.00 +0.305 C ATOM 34 O LIG 1 0.632 -4.466 -3.604 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 1.589 -4.310 -1.569 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 1.414 -3.981 -0.652 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9