REMARK Name = BDB035471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.129 0.252 0.913 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.769 0.382 0.528 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.687 0.127 1.390 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.985 -0.265 2.695 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.307 -0.403 3.118 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -4.359 -0.151 2.239 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.347 0.265 0.933 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.814 0.034 1.677 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.973 -0.324 2.830 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.952 0.306 0.790 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.304 0.215 1.071 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.208 0.527 0.048 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.717 0.910 -1.225 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.337 1.001 -1.493 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.465 0.688 -0.454 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.029 0.679 -0.429 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 1.821 1.397 -2.850 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.789 1.826 -3.703 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.910 2.406 -2.778 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.189 0.369 -3.478 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.700 0.427 0.284 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.245 -0.737 -0.415 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.673 -1.548 -0.175 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.683 -0.923 -0.152 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.070 -2.331 -0.697 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.820 -2.566 0.632 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.895 -1.510 1.272 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.573 0.213 -0.623 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -5.304 0.541 -0.148 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -5.365 2.013 -0.684 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.901 2.016 -0.518 0.00 0.00 +0.163 C ATOM 32 C LIG 1 -6.768 0.745 0.359 0.00 0.00 +0.063 C BRANCH 29 35 ATOM 33 C LIG 1 -5.677 -2.670 -0.043 0.00 0.00 +0.151 C ATOM 34 N LIG 1 -5.374 -1.893 -1.213 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.210 -0.537 -1.313 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -4.863 -0.245 -2.549 0.00 0.00 -0.134 NA ATOM 37 N LIG 1 -4.827 -1.413 -3.271 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -5.136 -2.393 -2.456 0.00 0.00 +0.224 A ENDBRANCH 29 35 BRANCH 31 39 ATOM 39 C LIG 1 -7.419 3.234 0.250 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -7.250 4.373 -0.457 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -8.745 3.083 0.489 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -6.796 3.378 1.442 0.00 0.00 -0.168 F ENDBRANCH 31 39 BRANCH 31 43 ATOM 43 O LIG 1 -7.646 1.801 -1.752 0.00 0.00 -0.380 OA ATOM 44 H LIG 1 -8.589 1.829 -1.505 0.00 0.00 +0.211 HD ENDBRANCH 31 43 ENDBRANCH 1 29 TORSDOF 9