REMARK Name = BDB010328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.683 -0.268 1.230 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.555 -0.050 0.465 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.373 -1.010 0.808 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.245 -1.705 1.837 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.321 -2.715 2.517 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.567 -2.965 2.093 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.244 -2.355 1.103 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.661 -1.361 0.407 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.506 -1.252 2.078 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.263 -4.062 2.802 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.633 -4.698 3.804 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.705 -4.515 4.150 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.474 -5.633 4.262 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.252 -6.414 5.173 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.635 -5.568 3.532 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.453 -4.516 2.576 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 3.968 -0.247 0.514 0.00 0.00 +0.076 C ATOM 18 N LIG 1 2.801 0.494 1.075 0.00 0.00 -0.298 N ATOM 19 C LIG 1 3.251 1.167 2.317 0.00 0.00 +0.108 C ATOM 20 C LIG 1 4.630 0.602 2.623 0.00 0.00 +0.021 C ATOM 21 C LIG 1 5.182 0.343 1.238 0.00 0.00 +0.024 C BRANCH 17 22 ATOM 22 C LIG 1 4.026 -0.073 -1.008 0.00 0.00 +0.022 C BRANCH 22 24 ATOM 23 C LIG 1 5.194 -0.677 -3.158 0.00 0.00 +0.004 C ATOM 24 C LIG 1 5.212 -0.802 -1.642 0.00 0.00 -0.002 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 1 18 BRANCH 8 25 ATOM 25 N LIG 1 -2.330 -0.739 -0.634 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -1.709 -0.456 -1.379 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.622 -1.225 -1.138 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.737 -1.045 -0.107 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -3.579 -2.665 -1.672 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.582 -2.953 -2.832 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.741 -2.727 -3.819 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -4.707 -3.061 -2.668 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 0.392 1.022 -0.502 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -0.549 2.151 -0.037 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.896 3.094 -1.209 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -0.018 4.341 -1.231 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.163 5.176 0.054 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -1.172 6.311 -0.125 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -0.541 4.318 1.274 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.044 2.915 1.164 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9