REMARK Name = BDB035712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.063 0.180 1.712 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.913 0.295 0.606 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.678 0.534 -0.564 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.280 0.062 1.089 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.463 0.064 0.374 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.655 -0.195 1.069 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.609 -0.451 2.460 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.394 -0.454 3.174 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.231 -0.189 2.455 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.813 -0.125 2.922 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.491 0.626 0.515 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.079 0.535 0.532 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.355 0.296 1.709 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.082 0.162 2.900 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.475 0.253 2.910 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.175 0.481 1.728 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.180 0.874 -0.826 0.00 0.00 +0.090 C BRANCH 17 20 ATOM 18 C LIG 1 -4.333 3.701 0.696 0.00 0.00 +0.151 C ATOM 19 N LIG 1 -4.092 3.461 -0.700 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -4.020 2.268 -1.375 0.00 0.00 +0.141 A ATOM 21 N LIG 1 -3.828 2.536 -2.656 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -3.760 3.895 -2.817 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 -3.911 4.438 -1.634 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 -5.664 0.481 -0.835 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -5.999 -1.033 -0.673 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.158 -0.819 -1.682 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -6.335 0.370 -2.239 0.00 0.00 +0.009 C BRANCH 26 28 ATOM 28 C LIG 1 -7.450 -1.945 -2.663 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 -8.083 -3.077 -1.973 0.00 0.00 +0.063 C ATOM 30 N LIG 1 -8.584 -3.961 -1.411 0.00 0.00 -0.197 NA ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.348 -0.713 4.655 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.987 0.395 5.357 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.535 -1.122 5.178 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.441 -1.672 4.986 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.974 -0.212 0.325 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.028 -1.351 -0.587 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.940 -2.212 -0.049 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.202 -1.318 -1.480 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.009 -2.465 -2.517 0.00 0.00 +0.022 C ATOM 40 C LIG 1 6.267 -1.470 -3.430 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.949 -0.327 -2.652 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.544 -1.305 -0.779 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10