REMARK Name = BDB036022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.549 -0.825 -1.075 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.581 -1.248 -1.782 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.753 -2.189 -2.535 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.662 -0.307 -1.465 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.969 -0.313 -1.919 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.826 0.696 -1.460 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.331 1.679 -0.567 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.998 1.669 -0.115 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.173 0.652 -0.586 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.267 0.375 -0.294 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.191 -1.454 -0.285 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.884 -0.906 -0.313 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.833 -1.435 -1.085 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.107 -2.567 -1.853 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.380 -3.139 -1.858 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.403 -2.588 -1.088 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -6.579 -1.037 2.388 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -5.078 -0.762 2.162 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.341 -0.783 0.613 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -6.618 -1.620 0.960 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -5.639 0.676 0.052 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -6.428 1.037 -1.004 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -7.205 0.194 -1.869 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.315 2.389 -1.111 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.489 2.837 -0.196 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.055 1.757 0.533 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -7.287 0.815 3.799 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -7.459 0.090 2.590 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.478 2.711 0.839 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.997 2.160 1.987 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.410 3.625 1.220 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.447 3.423 0.307 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.268 0.746 -1.927 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.228 0.736 -0.813 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 6.295 -0.551 -0.122 0.00 0.00 +0.093 C ATOM 36 C LIG 1 7.066 -0.412 1.204 0.00 0.00 +0.069 C ATOM 37 C LIG 1 7.564 -1.790 1.645 0.00 0.00 +0.015 C ATOM 38 C LIG 1 8.201 0.606 1.075 0.00 0.00 +0.254 C ATOM 39 F LIG 1 9.237 0.273 1.889 0.00 0.00 -0.205 F ATOM 40 F LIG 1 7.773 1.822 1.515 0.00 0.00 -0.205 F ATOM 41 C LIG 1 8.698 0.756 -0.345 0.00 0.00 +0.091 C ATOM 42 C LIG 1 7.555 1.179 -1.267 0.00 0.00 +0.090 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7