REMARK Name = BDB011242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.984 -0.638 -1.143 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.032 0.329 -0.783 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.196 -0.237 -0.964 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.628 0.148 -0.803 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.270 -1.066 -1.398 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.340 -2.083 -1.712 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.531 -3.213 -2.129 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.051 -1.498 -1.469 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.308 -1.777 -1.577 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.678 -1.275 -1.369 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.607 -0.292 -1.774 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.223 0.991 -2.457 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.985 -0.536 -1.605 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.444 -1.748 -1.094 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.529 -2.734 -0.754 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.090 -4.238 -0.131 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.162 -2.507 -0.893 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 6.115 -0.062 -1.077 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.527 -0.313 0.102 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.193 -0.507 0.065 0.00 0.00 +0.230 A ATOM 21 C LIG 1 3.432 -0.441 -1.092 0.00 0.00 +0.078 A ATOM 22 C LIG 1 4.157 -0.186 -2.238 0.00 0.00 +0.131 A ATOM 23 N LIG 1 5.490 0.016 -2.259 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 8.120 -0.004 0.121 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.474 0.156 -1.135 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.529 -0.776 1.249 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.393 -0.919 2.371 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.042 0.370 0.645 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.689 1.560 1.017 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.092 1.773 2.339 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -2.856 0.798 3.312 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -2.215 -0.391 2.957 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -1.813 -0.603 1.635 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.267 1.020 4.667 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.596 1.209 5.764 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.342 1.696 -0.361 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.203 1.892 1.147 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.567 2.760 -1.141 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7