REMARK Name = BDB041067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.416 -2.642 -0.935 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.608 -3.477 -1.484 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.523 -3.139 0.134 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.643 -2.193 -0.397 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -1.899 -0.873 -0.340 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.051 -0.480 0.234 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -3.958 -1.312 0.774 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.669 -2.627 0.705 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -3.290 0.971 0.332 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -4.513 1.603 -0.019 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -4.643 2.995 0.181 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.588 3.764 0.672 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.379 3.159 0.979 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.235 1.782 0.812 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.691 0.828 -0.609 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -6.794 0.639 0.435 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -6.257 1.480 -1.878 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -3.015 -5.389 0.711 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -2.191 -4.461 0.017 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.381 -1.652 -1.657 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 1.267 -0.822 -0.705 0.00 0.00 +0.006 C ATOM 22 C LIG 1 2.203 -1.729 0.120 0.00 0.00 +0.006 C ATOM 23 C LIG 1 3.427 -0.968 0.615 0.00 0.00 +0.011 C ATOM 24 C LIG 1 4.300 -0.483 -0.557 0.00 0.00 +0.055 C ATOM 25 C LIG 1 3.469 -0.172 -1.819 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.043 0.261 -1.484 0.00 0.00 +0.006 C BRANCH 24 27 ATOM 27 C LIG 1 5.120 0.706 -0.128 0.00 0.00 +0.113 A ATOM 28 N LIG 1 6.401 0.625 0.368 0.00 0.00 -0.337 N ATOM 29 C LIG 1 7.177 -0.577 0.560 0.00 0.00 +0.150 C ATOM 30 C LIG 1 6.825 1.891 0.660 0.00 0.00 +0.119 A ATOM 31 C LIG 1 5.772 2.728 0.337 0.00 0.00 +0.162 A ATOM 32 N LIG 1 4.721 1.964 -0.148 0.00 0.00 -0.228 NA BRANCH 31 33 ATOM 33 C LIG 1 5.690 4.222 0.460 0.00 0.00 +0.436 C ATOM 34 F LIG 1 6.832 4.750 0.983 0.00 0.00 -0.164 F ATOM 35 F LIG 1 4.677 4.624 1.273 0.00 0.00 -0.164 F ATOM 36 F LIG 1 5.503 4.832 -0.741 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8