REMARK Name = BDB034127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.060 -0.804 -1.845 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.609 0.404 -1.405 0.00 0.00 -0.297 N ATOM 3 C LIG 1 0.566 0.841 -0.009 0.00 0.00 +0.111 C ATOM 4 C LIG 1 1.871 0.467 0.688 0.00 0.00 +0.063 C ATOM 5 C LIG 1 3.084 1.032 -0.069 0.00 0.00 +0.176 C ATOM 6 C LIG 1 3.045 0.589 -1.541 0.00 0.00 +0.063 C ATOM 7 C LIG 1 1.712 0.967 -2.175 0.00 0.00 +0.111 C ATOM 8 O LIG 1 0.455 -1.416 -2.834 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.369 -1.161 -0.279 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.254 -2.458 0.256 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -2.067 -3.188 0.128 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -0.986 -2.655 -0.572 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -1.083 -1.371 -1.101 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.263 -0.629 -0.965 0.00 0.00 +0.020 A BRANCH 9 18 ATOM 15 C LIG 1 -6.242 2.187 -0.295 0.00 0.00 -0.006 C ATOM 16 C LIG 1 -6.462 1.006 -1.266 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -5.199 0.162 -1.453 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -4.641 -0.342 -0.112 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -4.413 0.829 0.852 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -5.686 1.654 1.045 0.00 0.00 +0.004 C BRANCH 15 22 ATOM 21 C LIG 1 -7.923 3.703 -1.494 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -7.506 3.113 -0.129 0.00 0.00 -0.035 C ATOM 23 C LIG 1 -8.716 2.368 0.463 0.00 0.00 +0.011 C ATOM 24 C LIG 1 -7.177 4.307 0.798 0.00 0.00 +0.011 C ENDBRANCH 15 22 ENDBRANCH 9 18 BRANCH 10 25 ATOM 25 O LIG 1 -4.291 -2.966 0.984 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.044 -4.041 0.406 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -4.672 -5.390 1.033 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -4.766 -6.386 -0.045 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -5.744 -6.660 -0.151 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -4.357 -5.653 -1.250 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -4.997 -4.281 -1.107 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 O LIG 1 4.252 0.515 0.577 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 5.461 1.116 0.367 0.00 0.00 +0.123 A ATOM 34 C LIG 1 5.671 2.373 -0.183 0.00 0.00 +0.058 A ATOM 35 C LIG 1 6.975 2.869 -0.319 0.00 0.00 +0.060 A ATOM 36 C LIG 1 8.062 2.072 0.088 0.00 0.00 +0.035 A ATOM 37 C LIG 1 7.890 0.795 0.641 0.00 0.00 +0.034 A ATOM 38 C LIG 1 6.564 0.353 0.777 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 8.967 0.017 1.033 0.00 0.00 -0.327 N ATOM 40 C LIG 1 8.795 -1.146 1.920 0.00 0.00 +0.120 C ATOM 41 C LIG 1 10.125 -1.526 2.611 0.00 0.00 +0.100 C ATOM 42 N LIG 1 11.250 -1.819 1.705 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 11.250 -2.813 1.476 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 11.134 -1.060 0.446 0.00 0.00 +0.100 C ATOM 45 C LIG 1 10.333 0.260 0.534 0.00 0.00 +0.120 C ENDBRANCH 37 39 BRANCH 35 46 ATOM 46 C LIG 1 7.208 4.230 -0.921 0.00 0.00 +0.418 C ATOM 47 F LIG 1 7.156 4.209 -2.281 0.00 0.00 -0.166 F ATOM 48 F LIG 1 6.277 5.145 -0.528 0.00 0.00 -0.166 F ATOM 49 F LIG 1 8.416 4.770 -0.601 0.00 0.00 -0.166 F ENDBRANCH 35 46 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9