REMARK Name = BDB021866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.703 -1.638 0.687 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.963 -1.022 0.599 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.943 0.354 0.529 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.083 0.807 0.787 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 2.997 -1.686 0.586 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.032 1.225 0.305 0.00 0.00 +0.036 A ATOM 7 C LIG 1 4.314 0.808 -0.050 0.00 0.00 +0.047 A ATOM 8 C LIG 1 5.330 1.748 -0.263 0.00 0.00 +0.084 A ATOM 9 CL LIG 1 6.899 1.158 -0.701 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 5.085 3.124 -0.130 0.00 0.00 +0.138 A ATOM 11 C LIG 1 3.798 3.539 0.217 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.783 2.597 0.429 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 O LIG 1 6.139 3.969 -0.358 0.00 0.00 -0.494 OA ATOM 14 C LIG 1 5.911 5.364 -0.224 0.00 0.00 +0.277 C ENDBRANCH 10 13 ENDBRANCH 3 6 BRANCH 1 18 ATOM 15 N LIG 1 -2.954 0.404 0.858 0.00 0.00 -0.302 NA ATOM 16 C LIG 1 -3.140 -0.991 0.448 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -1.801 -1.661 0.098 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -0.596 -0.916 0.698 0.00 0.00 +0.080 C ATOM 19 C LIG 1 -0.955 -0.452 2.115 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -2.168 0.486 2.099 0.00 0.00 +0.086 C BRANCH 15 21 ATOM 21 C LIG 1 -4.225 1.130 1.008 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 C LIG 1 -4.960 1.399 -0.315 0.00 0.00 +0.015 C BRANCH 22 24 ATOM 23 C LIG 1 -3.600 3.455 -0.984 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -4.124 2.088 -1.398 0.00 0.00 -0.002 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 1 25 ATOM 25 C LIG 1 0.713 -3.089 0.924 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 C LIG 1 0.469 -3.928 -0.315 0.00 0.00 -0.030 A ATOM 27 C LIG 1 -0.356 -5.062 -0.238 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.575 -5.863 -1.361 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.040 -5.550 -2.571 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.879 -4.442 -2.657 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.098 -3.640 -1.534 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 8