REMARK Name = BDB035562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.107 -0.645 0.245 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.703 -0.479 0.327 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.039 0.683 -0.089 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.821 1.719 -0.612 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.210 1.608 -0.712 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.836 0.439 -0.285 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.374 0.820 0.005 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.271 -0.120 0.525 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.090 -1.220 1.011 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.616 0.454 0.396 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.829 -0.106 0.753 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.990 0.643 0.520 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.886 1.926 -0.073 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.642 2.481 -0.429 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.508 1.713 -0.181 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.070 2.016 -0.453 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.534 3.839 -1.068 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.722 4.490 -1.189 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.717 4.672 -0.366 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.006 3.776 -2.321 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.351 0.073 0.859 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.041 -0.337 -0.365 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.407 -0.930 -0.902 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.347 -0.959 -0.088 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.827 -1.628 -1.412 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.182 -2.876 -0.576 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.148 -2.399 0.466 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.363 -0.047 0.575 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.062 -2.900 2.275 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.622 -2.341 2.260 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.805 -2.007 0.737 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.341 -2.015 1.038 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.399 -3.221 -0.213 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.482 -3.289 -1.578 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.950 -2.286 -2.493 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.044 -4.532 -1.920 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -2.727 -5.200 -0.837 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -2.950 -4.375 0.239 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -5.555 -3.340 4.604 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.862 -2.591 3.436 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -3.824 2.710 -1.239 0.00 0.00 -0.489 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.247 2.710 -1.381 0.00 0.00 +0.173 C ATOM 43 C LIG 1 -5.623 3.873 -2.299 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -5.560 5.111 -1.406 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.731 4.610 0.026 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -5.940 3.102 -0.077 0.00 0.00 +0.044 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10