REMARK Name = BDB034237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.592 0.423 0.423 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.995 1.138 -0.606 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.527 1.751 -1.510 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.545 1.010 -0.424 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.317 0.157 0.651 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -2.023 -0.140 1.040 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -0.956 0.432 0.330 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -1.208 1.296 -0.753 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.520 1.590 -1.143 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -4.615 -0.325 1.203 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -10.881 -0.401 -0.883 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -9.726 -0.191 -0.525 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -8.698 -0.997 -0.946 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -8.950 -1.739 -1.584 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -7.389 -0.988 -0.523 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -6.619 -1.883 -0.869 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -7.015 0.108 0.488 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -7.924 1.326 0.320 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -9.375 0.895 0.465 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 O LIG 1 0.279 0.080 0.804 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 1.441 0.450 0.043 0.00 0.00 +0.190 C ATOM 22 C LIG 1 2.602 -0.493 0.463 0.00 0.00 +0.097 C ATOM 23 C LIG 1 3.058 0.109 1.803 0.00 0.00 +0.023 C ATOM 24 C LIG 1 2.707 1.598 1.764 0.00 0.00 +0.005 C ATOM 25 C LIG 1 1.926 1.833 0.472 0.00 0.00 +0.046 C BRANCH 22 26 ATOM 26 N LIG 1 3.577 -0.670 -0.630 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 4.513 -1.770 -0.360 0.00 0.00 +0.094 C ATOM 28 C LIG 1 5.683 -0.766 -0.216 0.00 0.00 +0.048 C ATOM 29 C LIG 1 4.675 0.294 -0.726 0.00 0.00 +0.094 C BRANCH 28 30 ATOM 30 C LIG 1 7.047 -1.062 -1.003 0.00 0.00 -0.023 A ATOM 31 C LIG 1 7.841 -2.207 -0.741 0.00 0.00 +0.047 A ATOM 32 CL LIG 1 7.367 -3.342 0.477 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 9.033 -2.467 -1.423 0.00 0.00 +0.058 A ATOM 34 C LIG 1 9.470 -1.575 -2.387 0.00 0.00 +0.125 A ATOM 35 F LIG 1 10.611 -1.815 -3.044 0.00 0.00 -0.205 F ATOM 36 C LIG 1 8.743 -0.431 -2.674 0.00 0.00 +0.039 A ATOM 37 C LIG 1 7.552 -0.180 -1.986 0.00 0.00 +0.008 A ENDBRANCH 28 30 ENDBRANCH 22 26 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 5