REMARK Name = BDB025540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.957 -0.672 -1.606 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -3.150 -1.432 -2.430 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.068 -2.351 -2.067 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.822 -3.171 -3.330 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.162 -2.193 -4.453 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.337 -1.403 -3.876 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.861 0.014 -2.095 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.787 -1.590 -1.682 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.043 -2.286 -0.832 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.298 -3.141 -0.397 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.518 -0.473 -2.116 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.016 -1.556 -0.012 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 0.780 -2.058 1.424 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.275 -3.156 1.662 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.185 -1.241 2.437 0.00 0.00 -0.328 N ATOM 16 H LIG 1 1.208 -0.241 2.268 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 0.890 -1.525 3.364 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.453 -1.819 -0.473 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.420 -0.771 0.030 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.294 -1.051 1.085 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.149 -0.057 1.578 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.155 1.235 1.029 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.282 1.503 -0.037 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.424 0.515 -0.532 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.044 2.279 1.562 0.00 0.00 -0.018 A ATOM 26 C LIG 1 6.941 2.962 0.727 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.783 3.957 1.234 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.740 4.283 2.587 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.858 3.616 3.433 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.019 2.621 2.925 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -2.518 -2.894 -5.631 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.711 -3.308 -5.982 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.688 -0.669 -0.088 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 N LIG 1 -2.747 0.398 0.239 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -1.718 0.146 1.080 0.00 0.00 -0.064 NA ATOM 36 N LIG 1 -0.981 1.248 1.152 0.00 0.00 -0.125 NA ATOM 37 C LIG 1 -1.567 2.213 0.360 0.00 0.00 +0.167 A ATOM 38 C LIG 1 -2.706 1.685 -0.212 0.00 0.00 +0.144 A BRANCH 37 39 ATOM 39 C LIG 1 -1.032 3.552 0.185 0.00 0.00 +0.263 C ATOM 40 O LIG 1 -1.574 4.431 -0.478 0.00 0.00 -0.269 OA ATOM 41 N LIG 1 0.156 3.780 0.823 0.00 0.00 -0.324 N ATOM 42 H LIG 1 0.612 4.668 0.670 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 0.650 3.028 1.284 0.00 0.00 +0.145 HD ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 45 ATOM 44 C LIG 1 -4.587 -0.934 2.284 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -4.978 -0.674 0.809 0.00 0.00 -0.007 C ATOM 46 C LIG 1 -5.782 0.640 0.766 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -5.904 -1.833 0.377 0.00 0.00 +0.013 C ENDBRANCH 33 45 ENDBRANCH 1 33 TORSDOF 11