REMARK Name = BDB040843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.133 -1.202 0.148 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.423 -2.218 0.768 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.501 -2.607 1.917 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.491 -2.754 -0.227 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.603 -1.989 -1.389 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.803 -2.265 -2.487 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.913 -3.344 -2.389 0.00 0.00 +0.053 A ATOM 8 C LIG 1 0.826 -4.096 -1.208 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -0.042 -5.115 -1.149 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.612 -3.810 -0.101 0.00 0.00 +0.051 A ATOM 11 C LIG 1 3.621 -0.916 -1.186 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 6.515 1.882 4.044 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.052 1.191 3.140 0.00 0.00 +0.219 C ATOM 14 N LIG 1 4.760 1.363 2.711 0.00 0.00 -0.255 N ATOM 15 H LIG 1 4.218 2.057 3.208 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 4.138 0.769 1.637 0.00 0.00 +0.240 C ATOM 17 O LIG 1 3.012 1.127 1.294 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.983 -0.247 0.851 0.00 0.00 +0.163 C ATOM 19 C LIG 1 6.022 -0.899 1.762 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.889 0.182 2.389 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 1.909 -1.299 -3.976 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 0.290 -0.447 -3.921 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 0.272 0.640 -2.846 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 -1.025 1.458 -2.837 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 -2.248 0.635 -2.424 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -3.533 1.463 -2.316 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 -3.523 2.584 -1.268 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -3.148 2.150 0.158 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 N LIG 1 -3.955 1.034 0.670 0.00 0.00 -0.302 NA ATOM 30 C LIG 1 -5.355 1.392 0.947 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -5.690 1.423 2.430 0.00 0.00 +0.091 C ATOM 32 C LIG 1 -5.383 0.081 3.064 0.00 0.00 +0.251 C ATOM 33 F LIG 1 -5.164 0.275 4.393 0.00 0.00 -0.206 F ATOM 34 F LIG 1 -6.476 -0.723 2.982 0.00 0.00 -0.206 F ATOM 35 C LIG 1 -4.197 -0.643 2.457 0.00 0.00 +0.091 C ATOM 36 C LIG 1 -3.272 0.359 1.784 0.00 0.00 +0.090 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 10