REMARK Name = BDB012433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.368 0.539 0.054 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.681 1.509 -0.707 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.285 2.504 -1.627 0.00 0.00 +0.066 C ATOM 4 C LIG 1 0.354 1.266 -0.467 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -0.957 1.744 -0.787 0.00 0.00 +0.255 C ATOM 6 N LIG 1 -1.853 0.886 -0.082 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -1.111 -0.206 0.644 0.00 0.00 +0.163 C ATOM 8 O LIG 1 -1.173 2.705 -1.504 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 0.293 0.165 0.348 0.00 0.00 +0.101 A ATOM 10 N LIG 1 1.483 -0.288 0.711 0.00 0.00 -0.168 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.242 1.026 0.003 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -4.008 0.206 0.751 0.00 0.00 +0.112 A ATOM 13 N LIG 1 -5.385 0.333 0.842 0.00 0.00 -0.316 N ATOM 14 C LIG 1 -6.114 -0.616 1.671 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.093 1.324 0.169 0.00 0.00 +0.254 A ATOM 16 O LIG 1 -7.311 1.467 0.228 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -5.268 2.247 -0.668 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -6.001 3.320 -1.407 0.00 0.00 +0.049 C ATOM 19 C LIG 1 -3.935 2.079 -0.723 0.00 0.00 +0.033 A ENDBRANCH 6 11 BRANCH 7 20 ATOM 20 C LIG 1 -1.297 -1.607 0.085 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -1.038 -2.713 0.917 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -1.195 -4.019 0.446 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.609 -4.237 -0.864 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -1.804 -5.845 -1.444 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.863 -3.160 -1.709 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.705 -1.853 -1.240 0.00 0.00 +0.007 A ENDBRANCH 7 20 BRANCH 1 30 ATOM 27 C LIG 1 6.414 0.176 0.756 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.680 -0.937 0.835 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.356 -0.812 0.596 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.757 0.394 0.273 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.613 1.473 0.230 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.940 1.394 0.458 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.505 1.202 0.919 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.756 -0.002 1.007 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.606 -1.968 0.570 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.293 -3.122 1.042 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 5