REMARK Name = BDB006337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.710 1.497 2.749 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.986 0.427 2.006 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.331 -0.103 0.724 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.384 -1.076 0.398 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.432 -1.779 -0.819 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.470 -1.493 -1.710 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.441 -0.540 -1.401 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.513 -1.139 1.453 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.370 0.171 -0.193 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.150 -0.241 2.439 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.919 -0.072 3.706 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.522 -0.285 -2.394 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.723 0.160 -1.885 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.883 0.082 -0.889 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.332 -0.505 -3.585 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.885 0.357 -2.736 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.748 1.616 -3.598 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.141 0.392 -1.882 0.00 0.00 -0.026 A ATOM 19 C LIG 1 7.390 1.444 -0.984 0.00 0.00 +0.020 A ATOM 20 C LIG 1 8.542 1.441 -0.196 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 8.858 2.866 1.005 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 9.458 0.395 -0.284 0.00 0.00 +0.015 A ATOM 23 C LIG 1 9.218 -0.658 -1.164 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.067 -0.662 -1.955 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.646 -2.065 1.525 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.976 -1.392 1.282 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.204 -0.607 0.143 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.455 -0.024 -0.083 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.512 -0.221 0.816 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.285 -1.011 1.951 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.035 -1.595 2.178 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.820 0.404 0.583 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.777 -0.108 -0.317 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.992 0.571 -0.521 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -9.267 1.753 0.166 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.334 2.265 1.061 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.124 1.598 1.266 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.551 -1.385 -1.042 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -6.978 -2.378 -0.639 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.072 -1.342 -2.284 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -7.839 -2.217 -2.659 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8