REMARK Name = BDB063412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 -0.392 0.390 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.762 -0.473 -0.662 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.128 -0.230 -0.460 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -3.627 0.095 0.806 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.719 0.183 1.865 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.353 -0.058 1.656 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -5.064 0.338 0.973 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -5.719 0.317 2.184 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -5.293 0.123 3.077 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -7.050 0.573 1.978 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -7.164 0.739 0.602 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -8.429 1.021 0.050 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -9.531 1.119 0.920 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -9.381 0.944 2.298 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -8.131 0.665 2.859 0.00 0.00 +0.028 A ATOM 16 N LIG 1 -5.927 0.583 0.003 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 -8.631 1.214 -1.405 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -9.738 1.453 -1.872 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 -7.533 1.120 -2.210 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -6.611 0.929 -1.821 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -7.638 1.254 -3.204 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 0.523 -0.625 0.256 0.00 0.00 -0.284 N ATOM 23 H LIG 1 1.093 -0.512 1.080 0.00 0.00 +0.155 HD BRANCH 22 26 ATOM 24 C LIG 1 3.527 -1.448 -1.458 0.00 0.00 +0.126 A ATOM 25 N LIG 1 2.650 -1.097 -0.497 0.00 0.00 -0.199 NA ATOM 26 C LIG 1 1.344 -1.002 -0.804 0.00 0.00 +0.221 A ATOM 27 N LIG 1 0.857 -1.250 -2.024 0.00 0.00 -0.223 NA ATOM 28 C LIG 1 1.737 -1.625 -2.963 0.00 0.00 +0.118 A ATOM 29 C LIG 1 3.084 -1.742 -2.731 0.00 0.00 +0.063 A BRANCH 24 33 ATOM 30 N LIG 1 7.530 -0.632 -0.236 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 6.713 -1.608 0.543 0.00 0.00 +0.128 C ATOM 32 C LIG 1 5.205 -1.419 0.302 0.00 0.00 +0.123 C ATOM 33 N LIG 1 4.876 -1.555 -1.127 0.00 0.00 -0.313 N ATOM 34 C LIG 1 5.893 -1.078 -2.083 0.00 0.00 +0.123 C ATOM 35 C LIG 1 6.858 -0.065 -1.437 0.00 0.00 +0.128 C BRANCH 30 37 ATOM 36 C LIG 1 7.527 1.481 1.457 0.00 0.00 +0.215 C ATOM 37 S LIG 1 8.608 0.354 0.595 0.00 0.00 +0.029 S ATOM 38 O LIG 1 9.354 1.118 -0.382 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 9.278 -0.459 1.587 0.00 0.00 -0.158 OA ENDBRANCH 30 37 ENDBRANCH 24 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 6