REMARK Name = BDB025229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.861 -0.550 -1.336 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.944 -0.826 -0.306 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.344 -1.860 0.672 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.465 -1.355 1.596 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.204 -2.390 1.556 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.916 -2.491 0.767 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.581 -1.111 0.280 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.265 -0.604 0.307 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.119 -1.211 0.739 0.00 0.00 -0.211 NA ATOM 10 C LIG 1 -0.860 -0.336 0.560 0.00 0.00 +0.253 A ATOM 11 N LIG 1 -0.374 0.845 0.031 0.00 0.00 -0.306 N ATOM 12 C LIG 1 0.995 0.678 -0.150 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.000 1.506 -0.659 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.303 0.991 -0.696 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.609 -0.303 -0.254 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.004 -1.001 -1.364 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.079 2.066 -0.358 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.105 2.621 0.642 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.656 3.969 0.177 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.263 3.864 -1.226 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.237 3.319 -2.230 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.652 1.979 -1.781 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.775 5.224 -1.664 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.167 5.999 -2.386 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.990 5.522 -1.149 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.370 4.822 -0.585 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 S LIG 1 -2.541 -0.728 0.982 0.00 0.00 +0.034 S ATOM 28 O LIG 1 -2.766 -0.043 2.241 0.00 0.00 -0.166 OA ATOM 29 O LIG 1 -3.304 -0.416 -0.212 0.00 0.00 -0.166 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.479 -2.498 1.238 0.00 0.00 +0.210 C BRANCH 30 31 ATOM 31 C LIG 1 -3.861 -2.993 1.577 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.730 -3.427 0.566 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.013 -3.878 0.882 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.440 -3.897 2.208 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.586 -3.463 3.220 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.303 -3.012 2.908 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 6.270 0.439 -3.428 0.00 0.00 +0.282 C ATOM 38 O LIG 1 5.359 0.207 -2.354 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 7