REMARK Name = BDB045406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.192 -1.000 2.644 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -3.461 -0.340 2.059 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.913 0.893 2.879 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.640 0.851 4.326 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -4.402 1.315 4.819 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.493 -0.512 4.813 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -2.279 -1.188 4.176 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.385 1.014 1.199 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.934 -0.159 0.599 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.215 -0.801 1.078 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.931 -0.287 2.170 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -0.470 0.894 2.764 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.678 1.532 2.285 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 2.487 1.738 0.842 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.185 1.385 -0.351 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 4.273 0.360 -0.056 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.080 0.035 -1.306 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 6.010 -1.019 -1.056 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 7.237 -0.586 -0.464 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 9.940 1.131 -3.358 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.278 -0.062 -3.644 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.401 -0.615 -2.710 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.170 0.023 -1.483 0.00 0.00 -0.022 A ATOM 24 C LIG 1 8.849 1.217 -1.202 0.00 0.00 +0.006 A ATOM 25 C LIG 1 9.726 1.769 -2.138 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.545 -1.296 2.070 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.627 -2.078 0.877 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.347 -1.331 -0.218 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -4.813 -1.274 -1.514 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -5.478 -0.591 -2.546 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -6.711 0.044 -2.275 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.375 0.727 -3.306 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.831 0.783 -4.590 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.617 0.158 -4.859 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.246 -0.022 -0.979 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -4.945 -0.525 -3.844 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.573 -0.704 0.036 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 11