REMARK Name = BDB017580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.052 -1.581 0.359 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.656 -2.592 -0.641 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.354 -3.301 -0.192 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.784 -2.398 0.113 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.315 -1.370 1.077 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.974 -0.616 0.669 0.00 0.00 +0.120 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.048 -1.605 2.413 0.00 0.00 +0.045 C ATOM 8 C LIG 1 4.279 -0.933 1.086 0.00 0.00 -0.029 A ATOM 9 C LIG 1 3.277 -0.941 0.092 0.00 0.00 +0.033 A ATOM 10 C LIG 1 3.525 -0.279 -1.121 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.742 0.365 -1.355 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.741 0.355 -0.378 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.501 -0.280 0.846 0.00 0.00 +0.018 A BRANCH 12 14 ATOM 14 C LIG 1 7.023 1.054 -0.670 0.00 0.00 +0.244 C ATOM 15 N LIG 1 8.148 0.542 -0.050 0.00 0.00 -0.308 N ATOM 16 H LIG 1 8.086 -0.350 0.423 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 7.040 2.003 -1.447 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 9.448 1.089 -0.276 0.00 0.00 +0.073 C ATOM 19 C LIG 1 10.609 0.688 0.593 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.038 2.072 0.698 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 C LIG 1 -1.338 -1.810 -1.117 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -2.643 -1.075 -0.891 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -2.806 0.241 -1.319 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.019 0.906 -1.105 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.104 0.300 -0.433 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -6.301 1.161 -0.179 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -7.275 0.742 0.727 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -6.871 0.202 1.486 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -8.315 1.652 1.197 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -8.790 2.519 0.041 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -7.607 3.256 -0.592 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -6.405 2.367 -0.776 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -5.296 2.924 -1.588 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -5.383 4.010 -2.153 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.970 -1.067 -0.089 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -6.078 -1.914 0.480 0.00 0.00 +0.044 C ATOM 37 N LIG 1 -4.147 2.195 -1.635 0.00 0.00 -0.322 N ATOM 38 H LIG 1 -3.397 2.606 -2.171 0.00 0.00 +0.169 HD ATOM 39 C LIG 1 -3.733 -1.719 -0.296 0.00 0.00 +0.009 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5