REMARK Name = BDB059025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.439 0.582 1.444 0.00 0.00 +0.143 A ATOM 2 C LIG 1 3.114 -0.523 0.634 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.781 -0.903 0.505 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.775 -0.185 1.163 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.072 0.936 1.943 0.00 0.00 +0.036 A ATOM 6 C LIG 1 2.422 1.293 2.096 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.183 -1.191 0.002 0.00 0.00 -0.276 N ATOM 8 H LIG 1 5.101 -0.802 0.203 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.153 -2.278 -0.845 0.00 0.00 +0.284 C ATOM 10 O LIG 1 3.142 -2.869 -1.210 0.00 0.00 -0.266 OA BRANCH 9 11 ATOM 11 C LIG 1 5.476 -2.678 -1.290 0.00 0.00 +0.191 A ATOM 12 O LIG 1 6.575 -1.980 -0.858 0.00 0.00 -0.444 OA ATOM 13 C LIG 1 7.668 -2.562 -1.421 0.00 0.00 +0.171 A ATOM 14 BR LIG 1 9.455 -1.973 -1.144 0.00 0.00 -0.008 Br ATOM 15 C LIG 1 7.294 -3.625 -2.210 0.00 0.00 +0.058 A ATOM 16 C LIG 1 5.883 -3.701 -2.127 0.00 0.00 +0.056 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 18 ATOM 17 C LIG 1 5.163 1.966 2.356 0.00 0.00 +0.277 C ATOM 18 O LIG 1 4.782 0.875 1.527 0.00 0.00 -0.493 OA ENDBRANCH 1 18 BRANCH 5 19 ATOM 19 N LIG 1 0.089 1.662 2.647 0.00 0.00 -0.297 N ATOM 20 H LIG 1 0.448 2.502 3.089 0.00 0.00 +0.154 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.294 1.815 2.367 0.00 0.00 +0.164 A ATOM 22 C LIG 1 -2.075 2.477 3.295 0.00 0.00 +0.181 A ATOM 23 F LIG 1 -1.556 3.007 4.412 0.00 0.00 -0.200 F ATOM 24 C LIG 1 -3.409 2.590 3.011 0.00 0.00 +0.156 A ATOM 25 N LIG 1 -3.968 2.091 1.893 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -3.164 1.447 1.028 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -1.844 1.303 1.247 0.00 0.00 -0.196 NA BRANCH 26 28 ATOM 28 N LIG 1 -3.721 0.882 -0.121 0.00 0.00 -0.297 N ATOM 29 C LIG 1 -4.990 1.494 -0.537 0.00 0.00 +0.126 C ATOM 30 C LIG 1 -5.633 0.724 -1.720 0.00 0.00 +0.068 C ATOM 31 C LIG 1 -6.391 -0.517 -1.241 0.00 0.00 +0.025 C ATOM 32 N LIG 1 -4.711 0.420 -2.841 0.00 0.00 -0.308 NA ATOM 33 H LIG 1 -4.526 1.303 -3.318 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -3.398 -0.104 -2.394 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -3.433 -1.613 -2.132 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -2.757 0.666 -1.209 0.00 0.00 +0.126 C ENDBRANCH 26 28 ENDBRANCH 19 21 ENDBRANCH 5 19 TORSDOF 6