REMARK Name = BDB034681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.037 -0.440 -2.128 0.00 0.00 -0.292 N ATOM 2 C LIG 1 1.788 -0.721 -1.556 0.00 0.00 +0.072 A ATOM 3 C LIG 1 1.044 -1.444 -2.486 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -0.236 -1.870 -2.211 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.763 -1.547 -0.952 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.017 -0.821 0.009 0.00 0.00 +0.033 A ATOM 7 N LIG 1 1.834 -1.623 -3.627 0.00 0.00 -0.295 N ATOM 8 C LIG 1 1.444 -2.347 -4.801 0.00 0.00 +0.154 C ATOM 9 C LIG 1 1.285 -0.399 -0.311 0.00 0.00 +0.051 A ATOM 10 C LIG 1 3.093 -1.020 -3.415 0.00 0.00 +0.330 A ATOM 11 O LIG 1 4.044 -1.008 -4.181 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -0.548 -0.460 1.266 0.00 0.00 -0.313 N ATOM 13 H LIG 1 0.179 -0.304 1.965 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.872 -0.216 1.694 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -2.249 -0.410 3.037 0.00 0.00 +0.110 A ATOM 16 C LIG 1 -3.579 -0.197 3.381 0.00 0.00 +0.149 A ATOM 17 CL LIG 1 -4.179 -0.393 4.984 0.00 0.00 -0.061 Cl ATOM 18 N LIG 1 -4.543 0.180 2.517 0.00 0.00 -0.227 NA ATOM 19 C LIG 1 -4.170 0.359 1.229 0.00 0.00 +0.151 A ATOM 20 C LIG 1 -2.865 0.171 0.785 0.00 0.00 +0.059 A BRANCH 15 21 ATOM 21 C LIG 1 -1.298 -0.819 4.021 0.00 0.00 +0.104 C ATOM 22 N LIG 1 -0.492 -1.135 4.793 0.00 0.00 -0.191 NA ENDBRANCH 15 21 BRANCH 19 23 ATOM 23 C LIG 1 -5.211 0.773 0.240 0.00 0.00 +0.358 C ATOM 24 O LIG 1 -4.985 0.918 -0.952 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.405 0.953 0.857 0.00 0.00 -0.457 OA BRANCH 25 26 ATOM 26 C LIG 1 -7.505 1.351 0.019 0.00 0.00 +0.171 C ATOM 27 C LIG 1 -8.132 0.118 -0.620 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -8.512 2.069 0.910 0.00 0.00 +0.052 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 29 ATOM 29 C LIG 1 4.128 0.229 -1.469 0.00 0.00 +0.128 C BRANCH 29 30 ATOM 30 C LIG 1 4.934 -0.733 -0.590 0.00 0.00 +0.036 C BRANCH 30 31 ATOM 31 C LIG 1 6.021 -0.012 0.223 0.00 0.00 +0.096 C ATOM 32 C LIG 1 6.934 -1.027 0.905 0.00 0.00 +0.019 C BRANCH 31 33 ATOM 33 C LIG 1 5.408 0.892 1.281 0.00 0.00 +0.310 C ATOM 34 O LIG 1 4.247 0.838 1.664 0.00 0.00 -0.251 OA BRANCH 33 36 ATOM 35 C LIG 1 5.858 2.668 2.741 0.00 0.00 +0.280 C ATOM 36 O LIG 1 6.339 1.778 1.734 0.00 0.00 -0.468 OA ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11