REMARK Name = BDB038842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.365 -1.430 -0.397 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -3.888 -0.557 0.587 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.513 -0.277 0.707 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.613 -0.890 -0.187 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -2.084 -1.782 -1.154 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.452 -2.045 -1.261 0.00 0.00 +0.012 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.051 0.660 1.746 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -1.967 2.059 1.496 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.488 2.844 2.567 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -1.361 4.170 2.403 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.123 2.316 3.804 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.222 0.953 4.026 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.682 0.131 3.002 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.376 2.718 0.098 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.339 3.940 0.083 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.557 4.454 -1.142 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -1.354 3.635 -0.633 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 21 ATOM 18 N LIG 1 -7.654 -2.851 -0.644 0.00 0.00 -0.270 N ATOM 19 N LIG 1 -8.068 -1.569 -0.677 0.00 0.00 -0.164 NA ATOM 20 C LIG 1 -6.919 -0.855 -0.603 0.00 0.00 +0.177 A ATOM 21 C LIG 1 -5.783 -1.708 -0.510 0.00 0.00 +0.034 A ATOM 22 C LIG 1 -6.303 -2.986 -0.541 0.00 0.00 +0.117 A BRANCH 18 24 ATOM 23 C LIG 1 -9.020 -4.248 -2.143 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -8.626 -3.927 -0.713 0.00 0.00 +0.140 C ENDBRANCH 18 24 BRANCH 20 25 ATOM 25 C LIG 1 -6.997 0.610 -0.644 0.00 0.00 +0.358 C ATOM 26 O LIG 1 -6.046 1.377 -0.615 0.00 0.00 -0.243 OA BRANCH 25 27 ATOM 27 O LIG 1 -8.288 1.044 -0.725 0.00 0.00 -0.476 OA ATOM 28 H LIG 1 -8.843 0.227 -0.740 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 20 25 ENDBRANCH 1 21 BRANCH 4 29 ATOM 29 O LIG 1 -0.281 -0.616 -0.011 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 0.507 -0.494 -1.199 0.00 0.00 +0.175 C ATOM 31 C LIG 1 1.506 0.640 -0.988 0.00 0.00 +0.066 C ATOM 32 C LIG 1 2.557 0.043 -0.048 0.00 0.00 +0.077 C ATOM 33 C LIG 1 2.542 -1.469 -0.329 0.00 0.00 +0.026 C ATOM 34 C LIG 1 1.423 -1.703 -1.346 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 3.862 0.645 -0.253 0.00 0.00 -0.310 N ATOM 36 H LIG 1 3.903 1.569 -0.677 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.922 0.356 0.595 0.00 0.00 +0.252 C ATOM 38 O LIG 1 4.878 -0.520 1.454 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 6.170 1.184 0.280 0.00 0.00 +0.200 C ATOM 40 C LIG 1 6.966 0.557 -0.867 0.00 0.00 +0.073 C ATOM 41 C LIG 1 8.277 0.175 -0.217 0.00 0.00 +0.023 C ATOM 42 C LIG 1 8.508 -1.295 0.228 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.318 -1.476 -1.075 0.00 0.00 +0.004 C ATOM 44 C LIG 1 9.569 0.049 -1.057 0.00 0.00 +0.022 C ATOM 45 N LIG 1 8.500 1.080 0.913 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 9.126 0.749 1.648 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 7.143 1.273 1.462 0.00 0.00 +0.131 C ATOM 48 F LIG 1 5.816 2.454 -0.106 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 10