REMARK Name = BDB011321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.608 -0.517 0.883 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.711 -0.493 -0.197 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.542 -0.653 0.321 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.940 -0.758 -0.175 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.645 -1.002 1.118 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.763 -1.081 2.221 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.982 -1.407 3.375 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.458 -0.832 1.672 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.878 -0.744 2.049 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.018 -1.170 1.226 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.750 -0.614 2.438 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.238 0.152 3.247 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.087 -0.937 2.537 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.559 -0.569 3.355 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.796 -1.580 1.555 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.186 -1.970 0.431 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.052 -2.753 -0.832 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.764 -1.760 0.271 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.463 0.484 -0.874 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.041 0.381 -2.151 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.546 1.512 -2.799 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.482 2.755 -2.174 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.103 4.145 -2.975 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.921 2.878 -0.906 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.417 1.748 -0.258 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.775 -0.210 0.556 0.00 0.00 +0.218 A ATOM 27 N LIG 1 5.064 0.910 0.392 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 3.723 0.806 0.506 0.00 0.00 +0.228 A ATOM 29 C LIG 1 3.060 -0.379 0.769 0.00 0.00 +0.078 A ATOM 30 C LIG 1 3.894 -1.462 0.939 0.00 0.00 +0.129 A ATOM 31 N LIG 1 5.237 -1.404 0.835 0.00 0.00 -0.222 NA BRANCH 26 33 ATOM 32 C LIG 1 7.928 -0.945 1.265 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.149 -0.071 0.417 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.343 0.919 0.520 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.952 1.945 0.347 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.716 3.126 0.132 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 1.099 -0.402 -1.607 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.520 -1.532 -2.461 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.813 0.968 -2.216 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6