REMARK Name = BDB043469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.180 -0.715 -0.676 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.490 -0.008 -0.530 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.032 -0.232 0.932 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.317 -1.620 1.181 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.402 -2.516 0.584 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.153 -2.041 -0.206 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.763 -2.827 -0.456 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.557 1.444 -0.990 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.159 2.515 -0.174 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.274 3.839 -0.610 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.806 4.110 -1.866 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.948 5.737 -2.405 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.229 3.070 -2.686 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.112 1.748 -2.248 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.337 0.477 1.252 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -4.497 0.252 0.493 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.681 0.924 0.798 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -7.088 0.642 -0.152 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.732 1.819 1.863 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.593 2.039 2.635 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.405 1.369 2.335 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.914 -0.326 -1.602 0.00 0.00 +0.097 C BRANCH 22 24 ATOM 23 C LIG 1 1.604 -0.653 -4.050 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.456 -0.407 -3.076 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.669 0.965 -1.289 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 2.385 1.077 0.345 0.00 0.00 -0.026 S ATOM 27 O LIG 1 3.387 2.128 0.275 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 1.302 1.194 1.303 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 3.240 -0.467 0.665 0.00 0.00 +0.131 C ATOM 30 C LIG 1 3.914 -0.453 2.046 0.00 0.00 +0.026 C ATOM 31 C LIG 1 5.256 -1.134 1.834 0.00 0.00 +0.002 C ATOM 32 C LIG 1 5.654 -0.679 0.442 0.00 0.00 +0.002 C ATOM 33 C LIG 1 4.353 -0.767 -0.345 0.00 0.00 +0.026 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -1.023 -3.586 1.612 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 C LIG 1 -0.034 -3.060 2.622 0.00 0.00 +0.308 C ATOM 36 O LIG 1 0.479 -1.953 2.606 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.257 -3.971 3.580 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -0.217 -4.819 3.482 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10