REMARK Name = BDB047995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.293 0.488 0.936 0.00 0.00 +0.110 A ATOM 2 C LIG 1 1.342 -0.539 0.918 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.027 -0.244 0.819 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.399 1.104 0.751 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.553 2.131 0.777 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.906 1.826 0.873 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 4.019 0.098 1.058 0.00 0.00 +0.072 S ATOM 8 O LIG 1 4.155 -1.343 1.101 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 4.586 0.959 2.072 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 4.559 0.581 -0.491 0.00 0.00 -0.216 N ATOM 11 H LIG 1 4.209 -0.110 -1.157 0.00 0.00 +0.174 HD BRANCH 10 14 ATOM 12 C LIG 1 8.169 -0.285 -0.963 0.00 0.00 +0.035 A ATOM 13 C LIG 1 6.772 -0.392 -0.935 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.985 0.709 -0.587 0.00 0.00 +0.050 A ATOM 15 C LIG 1 6.581 1.920 -0.248 0.00 0.00 +0.024 A ATOM 16 C LIG 1 7.967 2.043 -0.307 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.757 0.949 -0.674 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 10.207 -1.771 -1.263 0.00 0.00 +0.241 C ATOM 19 N LIG 1 8.887 -1.434 -1.345 0.00 0.00 -0.282 N ATOM 20 H LIG 1 8.363 -2.151 -1.833 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 10.635 -2.710 -1.934 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 12.408 -1.059 -0.456 0.00 0.00 +0.013 C ATOM 23 C LIG 1 11.079 -1.069 -0.292 0.00 0.00 +0.060 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 10 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 N LIG 1 -0.938 -1.304 0.821 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -0.559 -2.240 0.775 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.327 -1.391 0.833 0.00 0.00 +0.221 A ATOM 27 N LIG 1 -3.112 -0.315 0.940 0.00 0.00 -0.195 NA ATOM 28 C LIG 1 -4.464 -0.464 0.947 0.00 0.00 +0.163 A ATOM 29 N LIG 1 -5.252 0.708 1.080 0.00 0.00 -0.326 N ATOM 30 C LIG 1 -6.222 1.010 0.105 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.268 0.121 -0.165 0.00 0.00 +0.063 A ATOM 32 C LIG 1 -7.505 -1.113 0.619 0.00 0.00 +0.261 A ATOM 33 N LIG 1 -6.466 -1.979 0.981 0.00 0.00 -0.307 N ATOM 34 C LIG 1 -6.873 -3.285 1.499 0.00 0.00 +0.152 C ATOM 35 O LIG 1 -8.688 -1.396 0.837 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -8.231 0.423 -1.153 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -8.169 1.606 -1.894 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -9.179 1.893 -2.963 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -7.120 2.486 -1.646 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.171 2.195 -0.659 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -4.505 1.833 1.652 0.00 0.00 +0.151 C ATOM 42 C LIG 1 -5.061 -1.720 0.867 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -4.151 -2.763 0.772 0.00 0.00 +0.144 A ATOM 44 N LIG 1 -2.810 -2.632 0.747 0.00 0.00 -0.220 NA ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 7