REMARK Name = BDB053517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.486 -0.739 -1.334 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -0.629 -1.166 -2.278 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 0.586 -0.955 -1.743 0.00 0.00 -0.263 N ATOM 4 H LIG 1 1.419 -1.220 -2.258 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.557 -0.414 -0.488 0.00 0.00 +0.120 A ATOM 6 C LIG 1 -0.776 -0.265 -0.192 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -5.178 -0.039 -1.000 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.797 0.042 -0.811 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.936 -0.798 -1.532 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.490 -1.707 -2.447 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.873 -1.792 -2.624 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -5.719 -0.961 -1.893 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 -6.057 0.795 -0.247 0.00 0.00 -0.221 N ATOM 14 H LIG 1 -5.793 1.782 -0.220 0.00 0.00 +0.173 HD BRANCH 13 15 ATOM 15 S LIG 1 -6.450 0.291 1.317 0.00 0.00 +0.043 S ATOM 16 O LIG 1 -5.401 -0.564 1.829 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 -6.817 1.497 2.029 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.923 -0.694 1.061 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -9.017 -0.045 0.218 0.00 0.00 +0.024 C BRANCH 19 21 ATOM 20 C LIG 1 -10.962 1.553 0.121 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -9.773 1.071 0.940 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 N LIG 1 1.673 -0.124 0.224 0.00 0.00 -0.285 N ATOM 23 H LIG 1 1.565 0.049 1.219 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 2.996 -0.506 -0.115 0.00 0.00 +0.129 A ATOM 25 N LIG 1 3.229 -1.263 -1.202 0.00 0.00 -0.217 NA ATOM 26 C LIG 1 4.509 -1.565 -1.466 0.00 0.00 +0.130 A ATOM 27 C LIG 1 4.783 -2.466 -2.629 0.00 0.00 +0.088 C ATOM 28 N LIG 1 5.562 -1.153 -0.743 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 5.332 -0.349 0.308 0.00 0.00 +0.127 A ATOM 30 C LIG 1 4.035 -0.013 0.655 0.00 0.00 +0.087 A BRANCH 29 31 ATOM 31 N LIG 1 6.412 0.096 1.064 0.00 0.00 -0.313 N ATOM 32 C LIG 1 6.419 1.489 1.549 0.00 0.00 +0.122 C ATOM 33 C LIG 1 7.768 2.189 1.256 0.00 0.00 +0.103 C ATOM 34 N LIG 1 8.940 1.492 1.824 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 10.172 1.970 1.204 0.00 0.00 +0.105 C ATOM 36 C LIG 1 8.802 0.022 1.713 0.00 0.00 +0.103 C ATOM 37 C LIG 1 7.726 -0.470 0.717 0.00 0.00 +0.122 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 9