REMARK Name = BDB047210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.898 -0.507 1.465 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.339 -0.187 1.238 0.00 0.00 +0.204 C ATOM 3 C LIG 1 0.457 -1.254 2.071 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.018 -2.687 1.816 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.448 -2.829 2.155 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.284 -1.959 1.330 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.640 -2.265 1.544 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.146 -2.359 2.657 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.155 -0.390 -0.236 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.441 0.005 -0.624 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.847 -0.316 -1.998 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.023 0.525 -2.478 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.243 0.372 -1.559 0.00 0.00 +0.180 C ATOM 14 C LIG 1 3.837 0.167 -0.091 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.442 0.705 0.192 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.572 -0.955 -1.060 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.981 -0.764 -2.024 0.00 0.00 -0.459 OA BRANCH 17 18 ATOM 18 C LIG 1 6.319 -0.771 -1.698 0.00 0.00 +0.318 A ATOM 19 N LIG 1 6.830 0.200 -0.923 0.00 0.00 -0.203 NA ATOM 20 C LIG 1 8.143 0.103 -0.647 0.00 0.00 +0.118 A ATOM 21 C LIG 1 8.944 -0.914 -1.109 0.00 0.00 +0.040 A ATOM 22 C LIG 1 8.315 -1.854 -1.890 0.00 0.00 +0.118 A ATOM 23 N LIG 1 7.007 -1.807 -2.199 0.00 0.00 -0.203 NA ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.487 -2.457 0.345 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -4.160 -3.244 -0.766 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -5.057 -3.258 -1.850 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.238 -2.539 -1.766 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -6.596 -1.826 -0.682 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -5.719 -1.810 0.351 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -2.950 -4.131 -0.806 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.771 -3.478 -0.938 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.986 -5.013 -1.851 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.839 -4.918 0.300 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.917 0.485 0.824 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -4.205 1.394 -1.141 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -3.046 0.510 -0.698 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 0.002 1.031 1.926 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.257 2.289 1.489 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -0.319 3.242 2.510 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -0.565 4.588 2.229 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.748 5.011 0.907 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.656 4.059 -0.117 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.409 2.711 0.173 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -0.992 6.465 0.587 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.608 7.141 1.597 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.776 6.645 -0.513 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.165 7.138 0.337 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10