REMARK Name = BDB040183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.516 1.017 1.103 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.387 0.393 0.733 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.197 1.012 0.899 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.117 2.301 1.413 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.276 2.991 1.812 0.00 0.00 -0.034 A ATOM 6 C LIG 1 3.486 2.296 1.649 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.061 0.274 0.521 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.273 0.629 0.660 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.787 1.631 1.117 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.059 -0.501 0.144 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.432 -0.630 0.051 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.947 -1.823 -0.480 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -3.059 -2.839 -0.907 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -1.661 -2.694 -0.801 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.183 -1.501 -0.269 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.226 -1.057 -0.035 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -0.716 -3.773 -1.257 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.167 -4.136 -0.285 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.338 -4.920 -1.643 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.042 -3.380 -2.318 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -5.445 -2.003 -0.611 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -5.963 -1.161 -1.686 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -5.511 -1.417 -2.562 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -7.431 -1.159 -1.749 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -7.837 0.032 -2.667 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -8.890 0.406 -1.601 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.011 -0.331 -0.568 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -8.061 -2.496 -2.092 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 2.222 4.485 2.418 0.00 0.00 +0.003 C ATOM 30 C LIG 1 3.097 4.712 3.708 0.00 0.00 +0.012 C ATOM 31 C LIG 1 1.965 5.579 4.280 0.00 0.00 +0.002 C ATOM 32 C LIG 1 0.998 4.837 3.343 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 2.546 5.522 1.316 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 1.536 5.564 0.218 0.00 0.00 +0.134 A ATOM 35 N LIG 1 1.719 5.090 -1.057 0.00 0.00 -0.320 N ATOM 36 C LIG 1 2.894 4.481 -1.615 0.00 0.00 +0.151 C ATOM 37 C LIG 1 0.554 5.323 -1.720 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -0.292 5.925 -0.919 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 0.328 6.083 0.296 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 4.758 0.369 0.989 0.00 0.00 -0.329 N ATOM 41 H LIG 1 5.410 0.984 0.510 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 4.721 -0.961 0.380 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 C LIG 1 4.350 -2.026 1.418 0.00 0.00 +0.020 C BRANCH 43 44 ATOM 44 C LIG 1 3.981 -3.374 0.795 0.00 0.00 +0.020 C BRANCH 44 45 ATOM 45 C LIG 1 5.106 -3.997 -0.022 0.00 0.00 +0.104 C BRANCH 45 48 ATOM 46 C LIG 1 5.021 -7.316 -1.827 0.00 0.00 +0.109 C ATOM 47 C LIG 1 5.423 -5.891 -1.554 0.00 0.00 +0.210 C ATOM 48 N LIG 1 4.729 -5.304 -0.519 0.00 0.00 -0.316 N ATOM 49 H LIG 1 4.191 -5.912 0.088 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.303 -5.329 -2.195 0.00 0.00 -0.276 OA ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 14