REMARK Name = BDB055971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.575 -1.238 -1.473 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.130 -0.404 -2.559 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 2.051 -0.087 -2.241 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.298 -0.991 -3.375 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.952 -1.484 -1.647 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.361 -2.412 -0.640 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.239 -2.769 -0.896 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.800 -0.195 -1.567 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.268 -0.322 -2.047 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.027 -1.188 -1.044 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.555 -0.614 0.075 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -5.065 -1.283 0.640 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.091 -2.413 -1.169 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.734 0.802 0.342 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 -5.148 1.121 1.798 0.00 0.00 -0.022 C ATOM 16 C LIG 1 -6.525 0.519 2.126 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.236 2.651 1.950 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -4.102 0.587 2.790 0.00 0.00 +0.012 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 20 ATOM 19 C LIG 1 -2.593 -0.084 -4.511 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -3.442 -0.859 -3.496 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -4.914 -0.780 -3.931 0.00 0.00 +0.008 C ENDBRANCH 9 20 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.943 -0.631 -0.083 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 N LIG 1 2.395 -0.310 0.054 0.00 0.00 -0.286 NA ATOM 24 C LIG 1 2.709 0.619 1.173 0.00 0.00 +0.033 C ATOM 25 C LIG 1 2.014 1.987 0.967 0.00 0.00 +0.029 C ATOM 26 C LIG 1 2.321 0.087 2.568 0.00 0.00 +0.029 C ATOM 27 C LIG 1 4.234 0.901 1.113 0.00 0.00 +0.135 C ATOM 28 N LIG 1 5.072 -0.298 1.167 0.00 0.00 -0.267 N ATOM 29 C LIG 1 4.672 -1.415 0.432 0.00 0.00 +0.234 C ATOM 30 O LIG 1 5.433 -2.335 0.111 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 3.171 -1.572 0.159 0.00 0.00 +0.181 C BRANCH 28 32 ATOM 32 C LIG 1 6.458 -0.071 1.460 0.00 0.00 +0.055 A ATOM 33 C LIG 1 6.885 0.384 2.723 0.00 0.00 +0.062 A ATOM 34 CL LIG 1 5.804 0.555 4.066 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 8.240 0.639 2.966 0.00 0.00 +0.022 A ATOM 36 C LIG 1 9.186 0.438 1.962 0.00 0.00 +0.002 A ATOM 37 C LIG 1 8.780 -0.030 0.716 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.428 -0.285 0.468 0.00 0.00 +0.025 A ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12