REMARK Name = BDB005366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -0.059 0.984 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.539 -0.608 0.138 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.647 -0.123 0.595 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.100 -0.225 0.329 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.618 0.593 1.479 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.575 1.174 2.252 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.641 1.907 3.226 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.361 0.672 1.658 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.969 0.760 1.880 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.015 0.753 1.746 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.983 -0.123 1.224 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.613 -1.202 0.516 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.348 0.063 1.472 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.510 -1.029 0.818 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.782 1.125 2.257 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.844 1.998 2.798 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.479 1.811 2.546 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.505 0.365 -1.015 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.225 1.704 -1.350 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.610 2.228 -2.587 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.281 1.422 -3.502 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.753 2.067 -5.025 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.573 0.097 -3.191 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.187 -0.428 -1.954 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.543 -1.545 1.107 0.00 0.00 +0.225 A ATOM 26 C LIG 1 2.956 -0.297 0.891 0.00 0.00 +0.079 A ATOM 27 C LIG 1 3.808 0.777 0.614 0.00 0.00 +0.022 A ATOM 28 C LIG 1 5.188 0.577 0.523 0.00 0.00 -0.018 A ATOM 29 C LIG 1 5.660 -0.718 0.711 0.00 0.00 +0.118 A ATOM 30 N LIG 1 4.874 -1.777 1.005 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 31 C LIG 1 3.410 -3.791 1.771 0.00 0.00 +0.279 C ATOM 32 O LIG 1 2.708 -2.606 1.411 0.00 0.00 -0.479 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.127 1.708 0.200 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 6.458 1.812 -1.268 0.00 0.00 +0.309 C ATOM 35 O LIG 1 6.061 1.105 -2.179 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.303 2.832 -1.522 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.437 2.798 -2.493 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.786 -1.481 -1.006 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.723 -0.723 -2.330 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.100 -2.726 -1.014 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8