REMARK Name = BDB012239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.230 -1.362 -1.188 0.00 0.00 +0.092 C ATOM 2 C LIG 1 -3.466 -0.128 -0.307 0.00 0.00 +0.027 C ATOM 3 C LIG 1 -2.366 0.030 0.741 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.972 0.049 0.101 0.00 0.00 +0.073 C ATOM 5 C LIG 1 -0.742 -1.203 -0.752 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.828 -1.370 -1.813 0.00 0.00 +0.027 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -5.830 0.419 -5.464 0.00 0.00 +0.054 A ATOM 8 C LIG 1 -6.330 -0.805 -5.004 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -5.717 -1.349 -3.897 0.00 0.00 +0.068 A ATOM 10 N LIG 1 -6.012 -2.538 -3.244 0.00 0.00 -0.306 N ATOM 11 H LIG 1 -6.731 -3.204 -3.475 0.00 0.00 +0.170 HD ATOM 12 C LIG 1 -5.135 -2.698 -2.164 0.00 0.00 +0.328 A ATOM 13 N LIG 1 -4.282 -1.569 -2.164 0.00 0.00 -0.289 N ATOM 14 O LIG 1 -5.131 -3.642 -1.391 0.00 0.00 -0.247 OA ATOM 15 C LIG 1 -4.647 -0.737 -3.238 0.00 0.00 +0.070 A ATOM 16 C LIG 1 -4.144 0.468 -3.680 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -4.747 1.048 -4.807 0.00 0.00 +0.021 A BRANCH 7 19 ATOM 18 N LIG 1 -6.901 1.543 -7.543 0.00 0.00 -0.191 NA ATOM 19 C LIG 1 -6.421 1.042 -6.613 0.00 0.00 +0.099 C ENDBRANCH 7 19 ENDBRANCH 1 13 BRANCH 4 20 ATOM 20 N LIG 1 0.060 0.158 1.120 0.00 0.00 -0.312 N ATOM 21 H LIG 1 0.351 -0.685 1.601 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 0.395 1.375 1.682 0.00 0.00 +0.214 C ATOM 23 O LIG 1 -0.100 2.438 1.326 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 1.393 1.248 2.815 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 2.073 2.566 3.168 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 S LIG 1 3.339 3.069 1.957 0.00 0.00 -0.087 S BRANCH 26 27 ATOM 27 C LIG 1 4.652 2.008 2.357 0.00 0.00 +0.170 A ATOM 28 N LIG 1 5.731 2.211 1.554 0.00 0.00 -0.301 N ATOM 29 H LIG 1 5.681 2.917 0.834 0.00 0.00 +0.171 HD ATOM 30 C LIG 1 6.888 1.487 1.661 0.00 0.00 +0.260 A ATOM 31 O LIG 1 7.845 1.663 0.918 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 6.901 0.472 2.731 0.00 0.00 +0.065 A ATOM 33 C LIG 1 5.746 0.343 3.510 0.00 0.00 +0.079 A ATOM 34 C LIG 1 5.733 -0.610 4.530 0.00 0.00 +0.028 A ATOM 35 C LIG 1 6.852 -1.416 4.764 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.996 -1.276 3.976 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.024 -0.329 2.954 0.00 0.00 +0.015 A ATOM 38 N LIG 1 4.601 1.133 3.303 0.00 0.00 -0.223 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 20 TORSDOF 7