REMARK Name = BDB054199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.771 0.093 0.347 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.281 0.701 1.676 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -0.132 0.973 2.660 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.589 2.298 2.429 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.498 2.874 1.018 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.402 4.112 0.897 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.913 4.059 -0.535 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.047 2.566 -0.805 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.959 1.962 -0.017 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.478 0.719 -0.347 0.00 0.00 +0.237 C ATOM 11 O LIG 1 1.052 0.090 -1.250 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -0.693 -2.424 -0.245 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.468 -1.337 0.547 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.189 -1.562 1.286 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -0.278 -3.513 0.172 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.456 -2.300 -1.587 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -0.519 -2.278 -2.734 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -1.042 -2.171 -3.601 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 0.355 -3.439 -2.833 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -3.412 -3.302 -2.910 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -2.541 -3.394 -1.664 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.403 1.982 -0.344 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.623 0.707 -0.821 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.788 0.234 -1.170 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.174 2.567 0.409 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.631 -0.159 -0.246 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.043 -0.882 0.965 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.271 -0.375 2.255 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.714 -0.995 3.377 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.914 -2.125 3.226 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.663 -2.630 1.953 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.215 -2.009 0.830 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.255 -1.096 -1.281 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.581 -1.510 -2.444 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.197 -2.368 -3.360 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.488 -2.834 -3.125 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.162 -2.455 -1.967 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.551 -1.595 -1.052 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.350 -0.170 2.394 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -3.555 -0.599 1.548 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -4.212 0.484 0.818 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -4.908 0.071 0.197 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.902 1.422 1.704 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -5.720 2.394 0.890 0.00 0.00 -0.028 A ATOM 45 C LIG 1 -7.098 2.197 0.715 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -7.831 3.069 -0.086 0.00 0.00 +0.126 A ATOM 47 F LIG 1 -9.144 2.862 -0.249 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -7.223 4.144 -0.721 0.00 0.00 +0.076 A ATOM 49 C LIG 1 -5.860 4.339 -0.547 0.00 0.00 +0.126 A ATOM 50 F LIG 1 -5.257 5.366 -1.160 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -5.105 3.480 0.247 0.00 0.00 +0.043 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13