REMARK Name = BDB006245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.244 -0.296 0.685 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.979 -1.493 0.182 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -1.164 -2.349 -0.599 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.409 -3.450 -1.062 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.097 -1.644 -0.696 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.221 -1.828 -1.372 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 2.030 -0.818 -0.916 0.00 0.00 -0.232 N ATOM 8 C LIG 1 1.303 0.142 -0.182 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.080 -0.464 0.033 0.00 0.00 +0.031 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.323 -1.767 0.565 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.275 -2.348 -0.303 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.034 -2.643 -1.761 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.570 -2.635 0.180 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.947 -2.307 1.479 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.029 -1.687 2.312 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.480 -1.260 3.917 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.735 -1.418 1.864 0.00 0.00 +0.043 A ENDBRANCH 2 10 BRANCH 1 22 ATOM 18 C LIG 1 -2.937 3.434 -0.711 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.584 3.311 0.631 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -2.024 2.112 1.107 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -1.668 2.027 2.567 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.829 1.028 0.212 0.00 0.00 -0.019 A ATOM 23 C LIG 1 -2.203 1.195 -1.143 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -2.752 2.391 -1.606 0.00 0.00 +0.042 A BRANCH 18 26 ATOM 25 C LIG 1 -3.943 5.637 -1.540 0.00 0.00 +0.135 C ATOM 26 N LIG 1 -3.483 4.628 -1.161 0.00 0.00 -0.350 NA ENDBRANCH 18 26 ENDBRANCH 1 22 BRANCH 7 27 ATOM 27 C LIG 1 3.395 -0.858 -1.288 0.00 0.00 +0.108 A ATOM 28 C LIG 1 4.422 -0.725 -0.341 0.00 0.00 +0.145 A ATOM 29 C LIG 1 5.749 -0.753 -0.785 0.00 0.00 +0.049 A ATOM 30 C LIG 1 6.047 -0.968 -2.137 0.00 0.00 +0.022 A ATOM 31 C LIG 1 5.021 -1.175 -3.062 0.00 0.00 +0.054 A ATOM 32 C LIG 1 3.693 -1.132 -2.635 0.00 0.00 +0.050 A BRANCH 28 33 ATOM 33 O LIG 1 4.059 -0.651 0.974 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.075 -0.860 1.950 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 31 35 ATOM 35 C LIG 1 5.332 -1.420 -4.440 0.00 0.00 +0.099 C ATOM 36 N LIG 1 5.596 -1.607 -5.554 0.00 0.00 -0.191 NA ENDBRANCH 31 35 ENDBRANCH 7 27 BRANCH 8 37 ATOM 37 C LIG 1 1.706 1.559 0.153 0.00 0.00 +0.032 C ATOM 38 C LIG 1 2.263 1.728 1.562 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.579 2.248 -0.894 0.00 0.00 +0.014 C ENDBRANCH 8 37 TORSDOF 7