REMARK Name = BDB046049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.016 2.125 2.058 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.013 1.395 0.799 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -0.999 1.682 -0.130 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -1.942 2.439 0.125 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.941 1.033 -1.498 0.00 0.00 +0.117 C BRANCH 5 6 ATOM 6 C LIG 1 -1.494 -0.392 -1.573 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 N LIG 1 -2.563 -0.720 -0.623 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -2.169 -1.352 0.558 0.00 0.00 +0.330 A ATOM 9 O LIG 1 -1.010 -1.678 0.818 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -3.157 -1.618 1.457 0.00 0.00 -0.275 N ATOM 11 H LIG 1 -2.884 -2.066 2.316 0.00 0.00 +0.173 HD ATOM 12 C LIG 1 -4.478 -1.343 1.301 0.00 0.00 +0.257 A ATOM 13 O LIG 1 -5.303 -1.631 2.162 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -4.859 -0.692 0.028 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -6.327 -0.429 -0.165 0.00 0.00 +0.042 C ATOM 16 C LIG 1 -6.692 -0.105 -1.611 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -5.691 0.871 -2.206 0.00 0.00 +0.006 C ATOM 18 C LIG 1 -4.273 0.293 -2.174 0.00 0.00 +0.054 C ATOM 19 C LIG 1 -3.901 -0.393 -0.872 0.00 0.00 +0.032 A ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 1.170 0.571 0.535 0.00 0.00 +0.187 C BRANCH 20 21 ATOM 21 C LIG 1 2.355 1.392 0.026 0.00 0.00 +0.180 C ATOM 22 O LIG 1 2.217 2.478 -0.537 0.00 0.00 -0.290 OA BRANCH 21 23 ATOM 23 C LIG 1 3.728 0.827 0.181 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.954 -0.524 0.478 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.262 -1.020 0.615 0.00 0.00 -0.017 A ATOM 26 C LIG 1 6.361 -0.146 0.445 0.00 0.00 -0.018 A ATOM 27 C LIG 1 7.666 -0.645 0.583 0.00 0.00 +0.008 A ATOM 28 C LIG 1 7.887 -1.989 0.884 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.807 -2.851 1.051 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.125 1.202 0.139 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.503 -2.371 0.917 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.821 1.683 0.005 0.00 0.00 +0.012 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 6