REMARK Name = BDB034680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.778 -1.768 -0.279 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.581 -1.956 0.031 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.511 -1.782 -0.975 0.00 0.00 +0.072 A ATOM 4 N LIG 1 -2.909 -1.897 -0.951 0.00 0.00 -0.292 N ATOM 5 C LIG 1 -3.414 -1.610 -2.241 0.00 0.00 +0.330 A ATOM 6 N LIG 1 -2.292 -1.327 -3.047 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.331 -0.969 -4.435 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -4.586 -1.599 -2.581 0.00 0.00 -0.246 OA ATOM 9 C LIG 1 -1.133 -1.428 -2.269 0.00 0.00 +0.070 A ATOM 10 C LIG 1 0.186 -1.235 -2.610 0.00 0.00 +0.030 A ATOM 11 C LIG 1 1.141 -1.405 -1.598 0.00 0.00 +0.025 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 1.726 -1.899 0.759 0.00 0.00 -0.313 N ATOM 13 H LIG 1 1.420 -2.539 1.491 0.00 0.00 +0.152 HD BRANCH 12 19 ATOM 14 C LIG 1 4.586 0.462 0.544 0.00 0.00 +0.151 A ATOM 15 N LIG 1 5.555 -0.157 1.258 0.00 0.00 -0.227 NA ATOM 16 C LIG 1 5.235 -1.344 1.814 0.00 0.00 +0.149 A ATOM 17 CL LIG 1 6.549 -2.029 2.693 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 3.996 -1.960 1.698 0.00 0.00 +0.110 A ATOM 19 C LIG 1 2.995 -1.306 0.955 0.00 0.00 +0.054 A ATOM 20 C LIG 1 3.314 -0.074 0.370 0.00 0.00 +0.059 A BRANCH 14 21 ATOM 21 C LIG 1 4.902 1.778 -0.088 0.00 0.00 +0.358 C ATOM 22 O LIG 1 4.113 2.394 -0.788 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 6.162 2.168 0.226 0.00 0.00 -0.460 OA BRANCH 23 25 ATOM 24 C LIG 1 7.975 3.719 0.100 0.00 0.00 +0.048 C ATOM 25 C LIG 1 6.554 3.424 -0.339 0.00 0.00 +0.229 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 14 21 BRANCH 18 26 ATOM 26 C LIG 1 3.748 -3.224 2.317 0.00 0.00 +0.104 C ATOM 27 N LIG 1 3.486 -4.240 2.813 0.00 0.00 -0.191 NA ENDBRANCH 18 26 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 4 28 ATOM 28 C LIG 1 -3.715 -2.217 0.201 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 -3.910 -1.033 1.152 0.00 0.00 +0.036 C BRANCH 29 30 ATOM 30 C LIG 1 -4.691 0.153 0.558 0.00 0.00 +0.096 C ATOM 31 C LIG 1 -6.160 -0.173 0.311 0.00 0.00 +0.019 C BRANCH 30 32 ATOM 32 C LIG 1 -4.606 1.341 1.501 0.00 0.00 +0.310 C ATOM 33 O LIG 1 -4.399 1.266 2.705 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.805 2.502 0.814 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 -4.756 3.675 1.627 0.00 0.00 +0.280 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 11