REMARK Name = BDB031168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.301 -0.839 0.546 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -0.986 -2.126 0.934 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.206 -2.410 1.732 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.071 -3.798 2.302 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.848 -4.497 1.187 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.638 -3.364 0.520 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.585 0.105 0.899 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.417 -2.363 0.845 0.00 0.00 +0.128 A ATOM 9 N LIG 1 1.891 -1.170 0.355 0.00 0.00 -0.344 N ATOM 10 H LIG 1 1.463 -0.265 0.528 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 2.978 -1.434 -0.439 0.00 0.00 +0.040 A ATOM 12 C LIG 1 3.122 -2.803 -0.379 0.00 0.00 +0.134 A ATOM 13 N LIG 1 2.154 -3.367 0.411 0.00 0.00 -0.239 NA BRANCH 11 14 ATOM 14 C LIG 1 3.736 -0.387 -1.178 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 3.872 0.914 -0.417 0.00 0.00 -0.042 A ATOM 16 C LIG 1 3.084 2.024 -0.755 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.193 3.215 -0.033 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.083 3.317 1.048 0.00 0.00 +0.055 A ATOM 19 C LIG 1 4.874 2.205 1.381 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.766 1.015 0.658 0.00 0.00 +0.004 A BRANCH 18 21 ATOM 21 C LIG 1 4.213 4.609 1.817 0.00 0.00 +0.417 C ATOM 22 F LIG 1 4.561 4.422 3.121 0.00 0.00 -0.166 F ATOM 23 F LIG 1 5.162 5.433 1.291 0.00 0.00 -0.166 F ATOM 24 F LIG 1 3.060 5.335 1.841 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.702 -5.507 1.708 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.228 -5.129 2.433 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.577 -0.633 -0.286 0.00 0.00 +0.146 C BRANCH 27 31 ATOM 28 C LIG 1 -2.005 2.197 -2.572 0.00 0.00 +0.255 A ATOM 29 N LIG 1 -2.595 1.297 -3.361 0.00 0.00 -0.040 NA ATOM 30 O LIG 1 -2.839 0.207 -2.542 0.00 0.00 -0.355 OA ATOM 31 C LIG 1 -2.388 0.470 -1.278 0.00 0.00 +0.153 A ATOM 32 C LIG 1 -1.851 1.738 -1.257 0.00 0.00 +0.115 A BRANCH 28 34 ATOM 33 C LIG 1 -1.902 3.632 -4.407 0.00 0.00 +0.279 C ATOM 34 O LIG 1 -1.604 3.403 -3.033 0.00 0.00 -0.478 OA ENDBRANCH 28 34 ENDBRANCH 27 31 BRANCH 27 35 ATOM 35 C LIG 1 -3.811 -0.464 0.634 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -5.120 -0.596 -0.153 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -3.821 0.836 1.444 0.00 0.00 +0.008 C ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 9