REMARK Name = BDB006624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.337 -0.072 -1.085 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.718 0.415 0.090 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.367 0.229 -0.130 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.991 0.431 0.437 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.881 -0.046 -0.675 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.119 -0.565 -1.764 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.493 -1.054 -2.817 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.260 -0.360 -1.378 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.426 -0.603 -1.952 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.276 0.046 -0.616 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.922 0.666 0.395 0.00 0.00 +0.118 A ATOM 12 N LIG 1 5.313 0.728 0.409 0.00 0.00 -0.285 N ATOM 13 C LIG 1 6.116 0.190 -0.578 0.00 0.00 +0.164 A ATOM 14 N LIG 1 7.378 0.419 -0.290 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.423 1.109 0.899 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 5.482 -0.479 -1.669 0.00 0.00 -0.004 A ATOM 17 C LIG 1 6.269 -1.112 -2.788 0.00 0.00 +0.047 C ATOM 18 C LIG 1 6.186 1.288 1.317 0.00 0.00 +0.135 A ATOM 19 C LIG 1 5.772 1.973 2.561 0.00 0.00 +0.088 C ATOM 20 C LIG 1 4.127 -0.538 -1.666 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.093 -0.415 1.694 0.00 0.00 -0.022 A ATOM 22 C LIG 1 1.052 -1.822 1.663 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.174 -2.570 2.837 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.345 -1.922 4.057 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.494 -2.841 5.503 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.396 -0.532 4.114 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.272 0.217 2.940 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.196 0.385 -2.409 0.00 0.00 +0.321 A ATOM 29 N LIG 1 -5.608 -0.793 -2.643 0.00 0.00 -0.158 NA ATOM 30 C LIG 1 -4.341 -0.934 -2.199 0.00 0.00 +0.247 A ATOM 31 C LIG 1 -3.674 0.057 -1.507 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -4.369 1.233 -1.338 0.00 0.00 +0.149 A ATOM 33 N LIG 1 -5.633 1.421 -1.766 0.00 0.00 -0.201 NA BRANCH 28 35 ATOM 34 C LIG 1 -8.065 1.764 -2.661 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -7.487 0.484 -2.879 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -3.749 -2.173 -2.325 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 -4.387 -3.014 -3.281 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.472 0.918 1.297 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -1.905 2.242 1.807 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.518 -0.135 2.404 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6