REMARK Name = BDB006424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.966 1.237 -0.555 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.266 2.387 -0.162 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.133 2.272 0.673 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.771 3.222 1.241 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.700 2.514 1.988 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.398 1.170 1.875 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.860 3.022 2.778 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.727 4.701 1.066 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.275 1.000 1.081 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.406 -0.162 0.675 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.527 -0.025 -0.150 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.156 0.469 -1.282 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.118 -0.173 -0.503 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.158 1.407 -1.429 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.231 2.356 -2.202 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.400 0.555 -2.027 0.00 0.00 +0.101 C ATOM 17 C LIG 1 6.326 1.627 -1.446 0.00 0.00 +0.033 C BRANCH 16 20 ATOM 18 C LIG 1 7.315 -2.646 -1.075 0.00 0.00 +0.123 A ATOM 19 C LIG 1 6.765 -1.361 -1.005 0.00 0.00 +0.051 A ATOM 20 C LIG 1 6.037 -0.823 -2.085 0.00 0.00 -0.021 A ATOM 21 C LIG 1 5.851 -1.616 -3.227 0.00 0.00 +0.044 A ATOM 22 C LIG 1 6.397 -2.893 -3.287 0.00 0.00 +0.127 A ATOM 23 F LIG 1 6.212 -3.637 -4.386 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.125 -3.410 -2.225 0.00 0.00 +0.084 A BRANCH 18 26 ATOM 25 C LIG 1 8.342 -2.501 1.068 0.00 0.00 +0.277 C ATOM 26 O LIG 1 8.040 -3.264 -0.094 0.00 0.00 -0.495 OA ENDBRANCH 18 26 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -2.121 0.082 2.536 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.439 -0.247 1.875 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.541 -0.454 0.493 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.768 -0.786 -0.091 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.926 -0.934 0.685 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.815 -0.742 2.071 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.590 -0.408 2.659 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.216 -1.282 0.067 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -7.966 -2.380 0.521 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -9.190 -2.710 -0.066 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -9.688 -1.945 -1.118 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.962 -0.852 -1.583 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.737 -0.524 -0.996 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 7