REMARK Name = BDB047790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.167 -0.421 0.467 0.00 0.00 +0.079 A ATOM 2 N LIG 1 -0.803 0.525 0.401 0.00 0.00 -0.248 NA ATOM 3 C LIG 1 -2.105 0.130 0.301 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.486 -1.224 0.253 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.457 -2.175 0.341 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -0.128 -1.778 0.456 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.052 1.262 0.253 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.898 2.274 -0.710 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -3.784 3.354 -0.776 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -4.845 3.460 0.133 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.003 2.460 1.102 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.113 1.382 1.165 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -5.816 4.611 0.051 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -5.253 5.755 -0.432 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.870 4.340 -0.767 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.355 4.945 1.257 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 4 17 ATOM 17 C LIG 1 -3.876 -1.684 0.087 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -4.506 -2.443 1.085 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -5.825 -2.881 0.932 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -6.550 -2.568 -0.226 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -5.921 -1.825 -1.234 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -4.602 -1.389 -1.078 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -7.966 -3.059 -0.400 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -8.650 -3.141 0.776 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -8.716 -2.259 -1.209 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -8.019 -4.303 -0.950 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 1.593 0.063 0.614 0.00 0.00 +0.284 C BRANCH 27 28 ATOM 28 O LIG 1 2.459 -0.699 -0.230 0.00 0.00 -0.486 OA BRANCH 28 34 ATOM 29 C LIG 1 6.828 -1.914 -1.916 0.00 0.00 +0.047 C ATOM 30 C LIG 1 5.990 -1.026 -1.037 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.581 -0.012 -0.267 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.772 0.796 0.537 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.385 0.602 0.580 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.793 -0.404 -0.180 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.599 -1.210 -0.986 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 7.941 0.098 -0.376 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.581 1.129 0.364 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 10.076 1.105 0.107 0.00 0.00 +0.343 C ATOM 39 O LIG 1 10.709 0.348 -0.609 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.722 2.076 0.794 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 11.661 1.949 0.540 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11