REMARK Name = BDB041894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.118 -0.680 0.599 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.160 0.070 -0.259 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.588 -0.341 0.201 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.446 0.512 0.446 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.852 -1.727 0.274 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.733 -2.574 0.315 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.651 -3.962 0.213 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.471 -4.399 0.744 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.720 -3.301 0.840 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.445 -2.134 0.548 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.694 -0.257 0.819 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.332 -0.376 1.149 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.668 -0.539 0.168 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.272 -0.577 -1.174 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.074 -0.449 -1.514 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.049 -0.288 -0.525 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 3.935 -0.033 2.044 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.579 -0.109 1.903 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.151 -0.042 2.819 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 4.402 0.097 3.177 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 5.975 -1.896 -0.621 0.00 0.00 +0.035 C ATOM 22 C LIG 1 5.098 -1.457 0.507 0.00 0.00 -0.020 C ATOM 23 C LIG 1 4.842 -0.187 0.884 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.338 1.091 0.256 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.332 1.840 1.052 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 7.613 1.097 1.202 0.00 0.00 +0.116 C ATOM 27 C LIG 1 8.641 1.446 0.105 0.00 0.00 +0.135 C ATOM 28 O LIG 1 7.964 1.830 -1.161 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 7.799 3.164 -0.525 0.00 0.00 +0.135 C ATOM 30 C LIG 1 9.137 2.907 0.204 0.00 0.00 +0.065 C ATOM 31 C LIG 1 6.592 3.173 0.439 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.495 -4.886 -0.462 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.388 -6.255 -0.170 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.189 -7.181 -0.841 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.085 -6.750 -1.818 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.177 -5.395 -2.131 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.377 -4.464 -1.466 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.024 1.522 -0.161 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.489 1.996 0.612 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.790 2.307 -1.279 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -2.462 1.838 -2.364 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.990 3.789 -1.058 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -2.784 4.617 -2.100 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -2.985 5.940 -1.878 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -3.401 6.413 -0.641 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -3.581 5.478 0.355 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.384 4.162 0.182 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -2.796 6.922 -3.026 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -3.904 7.019 -3.818 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -1.756 6.612 -3.850 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -2.549 8.198 -2.591 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -6.186 -2.124 0.739 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.319 -2.026 2.255 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 10