REMARK Name = BDB016843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.933 0.073 -1.124 0.00 0.00 +0.147 A ATOM 2 N LIG 1 2.121 0.740 -0.202 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.848 0.407 -0.543 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.531 0.638 -0.076 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.281 -0.102 -1.144 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.410 -0.722 -2.091 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.674 -1.390 -3.078 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.917 -0.361 -1.656 0.00 0.00 +0.150 A ATOM 9 N LIG 1 2.197 -0.552 -2.045 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.709 -0.098 -1.224 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.385 -0.936 -2.127 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -4.787 -0.891 -2.164 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -5.548 -0.063 -1.348 0.00 0.00 +0.154 A ATOM 14 N LIG 1 -6.878 -0.262 -1.625 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -6.977 -1.182 -2.575 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 -4.885 0.782 -0.440 0.00 0.00 +0.151 A ATOM 17 N LIG 1 -5.729 -1.554 -2.905 0.00 0.00 -0.247 N ATOM 18 C LIG 1 -5.520 -2.551 -3.921 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -3.475 0.746 -0.400 0.00 0.00 +0.071 A BRANCH 16 20 ATOM 20 O LIG 1 -5.455 1.685 0.450 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -6.878 1.714 0.468 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -0.755 0.097 1.327 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.984 0.987 2.391 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.170 0.512 3.692 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.123 -0.857 3.944 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.347 -1.439 5.547 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.892 -1.755 2.906 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.708 -1.282 1.605 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 30 ATOM 29 C LIG 1 5.159 -0.697 -0.264 0.00 0.00 +0.225 A ATOM 30 C LIG 1 4.392 0.072 -1.141 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.072 0.814 -2.112 0.00 0.00 +0.018 A ATOM 32 C LIG 1 6.463 0.805 -2.143 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.133 0.041 -1.202 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.515 -0.706 -0.262 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 5.347 -2.347 1.393 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.489 -1.479 0.660 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 2.477 1.668 0.866 0.00 0.00 +0.083 C ATOM 38 C LIG 1 3.402 2.802 0.423 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.993 0.974 2.123 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6