REMARK Name = BDB029991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.399 0.330 -1.240 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.143 0.627 -0.281 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.571 1.247 -0.493 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.847 0.720 -1.547 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.298 0.164 -2.278 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.022 1.631 0.537 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.192 2.031 0.316 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.793 1.924 0.392 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.049 1.330 -0.641 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.721 0.841 -1.760 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.040 0.263 -2.763 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.109 0.943 -1.848 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.941 0.342 -3.233 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.844 1.534 -0.819 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.743 3.666 3.380 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.478 3.373 2.757 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.288 2.681 1.593 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.920 2.656 1.410 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.293 3.319 2.441 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.254 3.738 3.232 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.092 -1.343 -1.404 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.901 -1.813 -2.512 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.222 -1.927 -0.090 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.624 -1.306 -1.923 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 -2.289 -2.691 -1.839 0.00 0.00 +0.032 C ATOM 26 C LIG 1 -2.747 -3.058 -0.394 0.00 0.00 +0.084 C ATOM 27 N LIG 1 -3.893 -2.244 -0.039 0.00 0.00 -0.261 N ATOM 28 C LIG 1 -5.022 -2.741 -0.797 0.00 0.00 +0.080 C ATOM 29 C LIG 1 -4.860 -4.259 -0.645 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.819 -2.281 -2.251 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -3.817 -1.049 0.628 0.00 0.00 +0.404 C ATOM 32 O LIG 1 -2.775 -0.599 1.085 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -3.360 -4.469 -0.359 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -3.482 -2.780 -2.834 0.00 0.00 +0.009 C BRANCH 31 35 ATOM 35 O LIG 1 -5.021 -0.429 0.684 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.164 0.865 1.323 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -4.825 0.793 2.816 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -4.343 1.937 0.597 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.655 1.207 1.175 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8