REMARK Name = BDB010248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.828 -0.959 0.366 0.00 0.00 +0.130 A ATOM 2 N LIG 1 0.484 -0.713 0.609 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.256 -1.548 -0.203 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.693 -2.317 -0.851 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.409 -3.303 -1.712 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.909 -3.481 -1.869 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.906 -2.772 -1.288 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.609 -1.761 -0.449 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.956 -1.942 -0.508 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.973 -0.210 1.032 0.00 0.00 +0.120 C ATOM 11 C LIG 1 3.434 -0.956 2.292 0.00 0.00 +0.032 C BRANCH 10 12 ATOM 12 N LIG 1 4.114 0.131 0.142 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 3.700 1.083 -0.894 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 14 C LIG 1 4.798 -1.034 -0.453 0.00 0.00 +0.087 C BRANCH 14 16 ATOM 15 C LIG 1 6.853 -0.899 1.057 0.00 0.00 +0.008 C ATOM 16 C LIG 1 6.343 -0.962 -0.385 0.00 0.00 -0.003 C ATOM 17 C LIG 1 6.942 0.181 -1.203 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 18 ATOM 18 C LIG 1 -1.312 -4.586 -2.811 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -0.572 -5.338 -3.422 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.654 -4.707 -2.956 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -2.751 -5.454 -3.581 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.619 -0.995 0.123 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.354 -0.022 0.221 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.983 -1.155 -0.398 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.132 -0.373 -1.705 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.963 -0.685 0.688 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.488 -0.609 0.391 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.550 0.555 1.403 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.061 0.815 1.091 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -0.055 0.183 1.623 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -0.559 1.505 1.086 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.143 2.057 -0.134 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.648 3.285 -0.573 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.577 3.995 0.199 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.975 3.461 1.430 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.470 2.233 1.868 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.107 5.330 -0.266 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -2.117 5.460 -1.622 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.387 5.562 0.139 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.369 6.372 0.206 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12