REMARK Name = BDB020334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 -1.344 -0.051 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.047 -1.395 -0.212 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.034 -0.632 0.590 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.420 -1.298 0.550 0.00 0.00 +0.139 C ATOM 5 N LIG 1 2.930 -1.488 -0.811 0.00 0.00 -0.298 N ATOM 6 C LIG 1 4.290 -1.332 -1.040 0.00 0.00 +0.216 C ATOM 7 O LIG 1 5.069 -1.113 -0.113 0.00 0.00 -0.276 OA ATOM 8 C LIG 1 1.927 -1.714 -1.861 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.579 -2.205 -1.316 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -2.085 -1.963 -0.815 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.121 0.833 0.091 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.849 1.684 0.894 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.486 1.308 1.584 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.549 1.226 -0.924 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.083 3.052 0.484 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.516 3.828 1.684 0.00 0.00 +0.007 A ATOM 17 S LIG 1 4.182 4.024 2.038 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.842 4.946 3.436 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.488 5.101 3.637 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.722 4.454 2.626 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.913 -0.534 1.143 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.816 -1.310 2.409 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.882 -1.713 2.457 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.761 -2.383 2.753 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.174 -1.933 3.164 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.063 -3.145 3.428 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -5.232 -4.015 2.180 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.093 -3.872 1.168 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.752 -3.631 1.848 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.285 0.068 0.809 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.198 1.134 -0.294 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.563 1.782 -0.546 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -4.479 2.838 -1.656 0.00 0.00 +0.084 C BRANCH 33 35 ATOM 34 C LIG 1 -5.502 4.738 -2.719 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -5.723 3.612 -1.809 0.00 0.00 -0.308 NA ATOM 36 C LIG 1 -6.828 2.790 -2.305 0.00 0.00 +0.104 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 C LIG 1 4.751 -1.436 -2.490 0.00 0.00 +0.099 C BRANCH 37 38 ATOM 38 C LIG 1 6.244 -1.208 -2.745 0.00 0.00 -0.002 C ATOM 39 C LIG 1 7.170 -2.263 -2.126 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.487 -1.522 -1.942 0.00 0.00 +0.000 C ATOM 41 C LIG 1 8.041 -0.148 -1.468 0.00 0.00 +0.000 C ATOM 42 C LIG 1 6.788 0.156 -2.287 0.00 0.00 +0.004 C ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 13