REMARK Name = BDB010758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.374 0.169 -0.431 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -1.255 -0.854 -0.130 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.296 -0.217 0.531 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.367 -0.844 1.040 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -3.341 -2.167 0.853 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -2.385 -2.880 0.217 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -2.107 1.127 0.592 0.00 0.00 -0.202 NA ATOM 8 C LIG 1 -1.320 -2.232 -0.305 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.964 1.342 -0.011 0.00 0.00 +0.172 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.485 -2.927 1.397 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -4.445 -4.271 1.199 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.587 -4.724 1.781 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -5.950 -5.885 1.834 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.224 -3.625 2.284 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.106 -3.631 2.779 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.526 -2.485 2.041 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.358 -3.054 -1.016 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.279 -3.060 -2.415 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.661 -3.865 -3.053 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.788 -3.864 -4.764 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.495 -4.652 -2.277 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.443 -4.690 -0.925 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.507 -3.909 -0.332 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.927 0.028 -1.069 0.00 0.00 +0.128 C BRANCH 24 29 ATOM 25 C LIG 1 6.126 -0.451 0.775 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.901 0.383 0.395 0.00 0.00 -0.014 C ATOM 27 C LIG 1 3.821 0.267 1.485 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.435 0.555 0.920 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.029 -0.500 -0.128 0.00 0.00 +0.009 C ATOM 30 C LIG 1 3.242 -1.016 -0.931 0.00 0.00 +0.005 C ATOM 31 C LIG 1 4.372 0.005 -1.001 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 S LIG 1 -0.265 2.910 -0.249 0.00 0.00 -0.084 S BRANCH 32 33 ATOM 33 C LIG 1 -1.563 3.997 0.409 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -2.758 4.150 -0.529 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -3.427 5.446 -0.073 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -2.352 6.246 0.663 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -1.067 5.435 0.534 0.00 0.00 +0.014 C ENDBRANCH 32 33 ENDBRANCH 9 32 TORSDOF 6