REMARK Name = BDB027250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.418 0.694 -0.719 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.241 1.005 -0.017 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.346 1.980 0.979 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.470 2.669 1.286 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.589 2.390 0.579 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.591 1.416 -0.421 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.786 3.176 0.946 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.768 3.529 0.003 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.884 4.276 0.380 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.797 4.597 -0.547 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.048 4.688 1.695 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.122 5.406 2.050 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.097 4.362 2.650 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.975 3.615 2.275 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.952 0.320 -0.308 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.106 1.189 -0.623 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.442 0.370 -0.801 0.00 0.00 +0.038 C ATOM 18 C LIG 1 3.105 -1.123 -1.019 0.00 0.00 +0.025 C ATOM 19 C LIG 1 2.236 -1.721 0.093 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.236 -0.728 0.684 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.168 0.850 -2.007 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 3.618 0.628 -2.839 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.247 1.867 -1.988 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.342 0.619 0.450 0.00 0.00 +0.079 C BRANCH 24 25 ATOM 25 C LIG 1 5.523 -0.304 0.630 0.00 0.00 +0.046 A ATOM 26 N LIG 1 5.414 -1.240 1.604 0.00 0.00 -0.224 NA ATOM 27 C LIG 1 6.461 -2.074 1.778 0.00 0.00 +0.213 A ATOM 28 F LIG 1 6.356 -3.004 2.738 0.00 0.00 -0.184 F ATOM 29 C LIG 1 7.624 -2.026 1.033 0.00 0.00 +0.059 A ATOM 30 C LIG 1 7.725 -1.060 0.040 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.662 -0.185 -0.165 0.00 0.00 +0.023 A ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 32 ATOM 32 C LIG 1 -1.402 -0.343 -1.822 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.459 -3.889 -0.564 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.989 -2.797 -1.312 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -4.502 -2.123 -2.404 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -3.610 -1.195 -2.675 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.558 -1.223 -1.796 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.767 -2.264 -0.933 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.972 -2.684 0.065 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.519 -3.738 0.702 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.692 -4.359 0.446 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -5.665 -4.527 -0.825 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -6.009 -4.369 -1.765 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -5.679 -5.474 -0.468 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 8