REMARK Name = BDB054201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 -0.225 -0.015 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.685 -0.048 -1.170 0.00 0.00 +0.020 C ATOM 3 C LIG 1 1.659 -1.101 -2.296 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.298 -1.696 -2.653 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.822 -0.668 -2.817 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.150 -1.347 -3.227 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -3.227 -0.747 -2.318 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.566 0.518 -1.797 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.159 0.137 -1.642 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.810 -0.452 -0.414 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.627 -0.969 0.349 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.377 -2.420 1.008 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.036 -1.091 1.108 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.566 -0.842 1.970 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.507 -3.003 -0.065 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.514 -3.160 2.375 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 1.931 -4.570 2.151 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 1.395 -4.902 1.343 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.344 -4.721 1.813 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 2.381 -3.038 4.776 0.00 0.00 +0.006 C ATOM 21 C LIG 1 2.375 -2.392 3.396 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.190 1.258 -0.591 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.554 1.127 -0.467 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -5.043 0.418 -0.993 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.522 1.992 0.137 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.279 1.687 0.663 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.084 2.934 0.297 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.183 3.422 -1.017 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.923 4.573 -1.302 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.579 5.254 -0.279 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.495 4.788 1.031 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.750 3.643 1.317 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -6.102 0.560 1.286 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -7.416 0.274 0.879 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -8.123 -0.787 1.450 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.521 -1.585 2.421 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.210 -1.332 2.816 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.503 -0.270 2.249 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.116 0.172 -0.618 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 4.115 0.645 -1.680 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 5.414 0.889 -1.056 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 5.325 1.596 -0.328 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 6.399 1.335 -2.038 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 7.734 1.592 -1.379 0.00 0.00 -0.031 A ATOM 45 C LIG 1 8.472 0.527 -0.839 0.00 0.00 +0.043 A ATOM 46 C LIG 1 9.703 0.766 -0.239 0.00 0.00 +0.124 A ATOM 47 F LIG 1 10.405 -0.261 0.258 0.00 0.00 -0.205 F ATOM 48 C LIG 1 10.224 2.052 -0.161 0.00 0.00 +0.038 A ATOM 49 C LIG 1 9.498 3.120 -0.686 0.00 0.00 +0.003 A ATOM 50 C LIG 1 8.257 2.891 -1.289 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13