REMARK Name = BDB013339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.432 -0.395 0.523 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.464 -1.228 -0.135 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.910 -0.677 -0.003 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.938 0.829 -0.296 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.906 1.664 0.484 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.330 1.887 1.950 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.519 0.998 0.541 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.486 1.691 0.732 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.138 -1.561 -1.595 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.266 -2.893 -2.034 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.998 -3.243 -3.360 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.603 -2.265 -4.268 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.276 -2.694 -5.900 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.477 -0.941 -3.859 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.749 -0.591 -2.533 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.674 -1.044 1.271 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.081 -0.968 1.253 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.833 -1.301 2.381 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.550 -1.200 2.323 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.204 -1.717 3.549 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.814 -1.798 3.587 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.058 -1.466 2.458 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.913 -0.973 0.818 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 2.193 -2.924 1.895 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.871 -2.433 1.321 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.900 -0.785 -0.358 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.213 -0.140 0.083 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 S LIG 1 4.382 -0.085 -1.269 0.00 0.00 -0.031 S ATOM 29 O LIG 1 3.835 0.752 -2.321 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.749 -1.462 -1.555 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 5.840 0.701 -0.581 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 5.521 2.134 -0.281 0.00 0.00 +0.010 C ATOM 33 C LIG 1 5.659 3.201 -1.337 0.00 0.00 +0.005 C ATOM 34 C LIG 1 6.649 3.134 -0.210 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.710 3.040 -0.215 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.961 3.856 -0.410 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.016 3.763 0.191 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.803 4.795 -1.363 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.658 5.274 -1.377 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12