REMARK Name = BDB035455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.269 1.892 -0.409 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.334 0.924 0.401 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.145 0.016 1.055 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.778 1.192 0.382 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.793 0.491 1.008 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.106 0.948 0.836 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.350 2.087 0.031 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.304 2.791 -0.597 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.011 2.315 -0.403 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.712 2.837 -0.928 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.953 1.071 -0.585 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.561 0.991 -0.346 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.654 2.000 -0.706 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.160 3.122 -1.371 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.526 3.243 -1.629 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.404 2.236 -1.233 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -5.813 -2.024 -0.661 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -5.949 -0.604 -1.259 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -4.972 -0.083 -0.138 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -4.461 -1.566 -0.061 0.00 0.00 +0.025 C BRANCH 19 21 ATOM 21 C LIG 1 -5.733 0.360 1.188 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.192 0.617 2.419 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -3.813 0.561 2.821 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.236 0.959 3.223 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -7.353 0.916 2.537 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -7.037 0.543 1.253 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 27 ATOM 27 C LIG 1 -5.816 -3.208 -1.615 0.00 0.00 +0.163 C BRANCH 27 29 ATOM 28 C LIG 1 -4.801 -4.099 -3.545 0.00 0.00 +0.193 C ATOM 29 O LIG 1 -4.834 -3.012 -2.631 0.00 0.00 -0.383 OA ENDBRANCH 27 29 ENDBRANCH 17 27 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 3.567 3.996 -1.460 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.816 5.069 -1.085 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.258 3.769 -2.765 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.859 4.418 -1.441 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.265 0.213 1.479 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.034 -0.506 0.463 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.381 -1.025 -0.126 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.108 -1.336 1.047 0.00 0.00 +0.017 C ATOM 38 C LIG 1 7.744 -2.146 -0.121 0.00 0.00 +0.022 C ATOM 39 C LIG 1 6.753 -3.290 0.170 0.00 0.00 +0.004 C ATOM 40 C LIG 1 6.527 -2.680 1.567 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.104 -0.587 1.909 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9