REMARK Name = BDB011221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.620 -0.830 -1.143 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.775 0.245 -0.852 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.499 -0.245 -0.846 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.862 0.289 -0.582 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.658 -0.942 -0.874 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.844 -2.066 -1.167 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.163 -3.221 -1.399 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.497 -1.568 -1.164 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.824 -1.960 -1.357 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.060 -1.030 -0.627 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.974 -0.012 -0.978 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.620 1.186 -1.815 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.325 -0.133 -0.592 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.784 -1.261 0.084 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.897 -2.285 0.377 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.457 -3.686 1.205 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.553 -2.177 0.023 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.023 0.800 0.842 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.293 2.160 1.073 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.429 2.651 2.375 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.292 1.789 3.459 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.455 2.397 5.060 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.019 0.440 3.255 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.883 -0.051 1.954 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.780 -0.734 -1.399 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.258 -0.883 -0.173 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.912 -0.916 -0.106 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.078 -0.780 -1.205 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.739 -0.657 -2.410 0.00 0.00 +0.131 A ATOM 30 N LIG 1 5.080 -0.617 -2.535 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.862 -0.870 -0.351 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.147 -0.681 -1.563 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.311 -1.087 1.130 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.236 -1.283 2.194 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.113 1.647 -0.603 0.00 0.00 +0.081 C ATOM 36 C LIG 1 1.729 1.874 0.775 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.944 2.292 -1.712 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6