REMARK Name = BDB041915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.306 0.093 1.096 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.478 0.598 0.228 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.668 -0.404 0.236 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.832 0.002 0.320 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.360 -1.769 0.016 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.022 -2.154 0.220 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.397 -3.385 0.012 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.761 -3.460 0.732 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.989 -2.211 1.132 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.060 -1.343 0.789 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.849 1.499 -0.628 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.652 0.798 -0.416 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.996 0.835 0.829 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.557 1.610 1.856 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.747 2.309 1.655 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.393 2.248 0.423 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.571 1.410 -1.948 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.924 0.714 -1.708 0.00 0.00 +0.213 C ATOM 19 N LIG 1 4.597 0.393 -1.897 0.00 0.00 -0.311 N ATOM 20 H LIG 1 4.301 -0.558 -1.726 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.348 1.863 -1.685 0.00 0.00 -0.276 OA BRANCH 18 23 ATOM 22 C LIG 1 8.263 -0.154 -1.343 0.00 0.00 +0.013 C ATOM 23 C LIG 1 6.801 -0.512 -1.541 0.00 0.00 +0.092 C ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 24 ATOM 24 C LIG 1 -0.703 -4.432 -0.900 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -1.443 -4.180 -2.060 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -1.716 -5.217 -2.955 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.236 -6.502 -2.705 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.468 -6.751 -1.569 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.191 -5.717 -0.672 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 -1.943 1.960 0.511 0.00 0.00 -0.297 N ATOM 31 H LIG 1 -2.422 2.454 -0.238 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.281 2.405 1.780 0.00 0.00 +0.282 C ATOM 33 O LIG 1 -2.000 1.795 2.806 0.00 0.00 -0.267 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.045 3.711 1.800 0.00 0.00 +0.216 A ATOM 35 N LIG 1 -3.367 4.236 2.997 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -4.059 5.402 2.983 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -4.412 6.026 1.794 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -4.029 5.403 0.627 0.00 0.00 +0.115 A ATOM 39 N LIG 1 -3.345 4.248 0.594 0.00 0.00 -0.232 NA BRANCH 36 40 ATOM 40 C LIG 1 -4.455 6.059 4.297 0.00 0.00 +0.434 C ATOM 41 F LIG 1 -3.859 7.276 4.462 0.00 0.00 -0.164 F ATOM 42 F LIG 1 -5.797 6.302 4.368 0.00 0.00 -0.164 F ATOM 43 F LIG 1 -4.148 5.337 5.409 0.00 0.00 -0.164 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -3.485 -2.714 0.069 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -4.449 -2.602 -1.108 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 9