REMARK Name = BDB035779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.211 0.037 -0.476 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.087 0.587 -1.104 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.011 1.414 -1.992 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.094 -0.030 -0.485 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.430 0.188 -0.763 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.389 -0.530 -0.029 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -2.953 -1.450 0.958 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.587 -1.657 1.232 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.667 -0.926 0.486 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.825 -0.926 0.545 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.968 0.007 -0.293 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.610 -0.268 -0.030 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.573 0.333 -0.767 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.933 1.219 -1.787 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.274 1.491 -2.072 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.287 0.886 -1.335 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.057 -0.676 0.535 0.00 0.00 +0.094 C BRANCH 17 20 ATOM 18 C LIG 1 5.780 1.723 2.511 0.00 0.00 +0.151 C ATOM 19 N LIG 1 6.981 1.317 1.831 0.00 0.00 -0.320 N ATOM 20 C LIG 1 7.145 0.273 0.951 0.00 0.00 +0.141 A ATOM 21 N LIG 1 8.400 0.277 0.546 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 9.056 1.313 1.161 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 8.191 1.931 1.926 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 6.492 -1.937 -0.210 0.00 0.00 +0.055 C ATOM 25 C LIG 1 7.354 -1.897 -1.485 0.00 0.00 +0.166 C ATOM 26 O LIG 1 8.100 -3.061 -1.023 0.00 0.00 -0.379 OA ATOM 27 C LIG 1 7.642 -2.802 0.334 0.00 0.00 +0.166 C ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.128 -2.629 2.285 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.365 -3.629 1.764 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -2.143 -3.236 2.956 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.352 -2.032 3.232 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.884 -0.355 -0.290 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 C LIG 1 -5.254 -1.218 -1.510 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -6.725 -1.209 -2.020 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -6.160 -1.472 -3.432 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -4.850 -0.808 -2.958 0.00 0.00 +0.005 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -5.229 1.066 -0.459 0.00 0.00 -0.304 NA ATOM 38 H LIG 1 -5.706 1.220 -1.344 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.937 1.644 0.693 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.783 3.191 0.579 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -5.458 3.201 2.088 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -5.001 1.736 1.931 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -7.364 1.155 0.867 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 6 32 TORSDOF 9