REMARK Name = BDB026486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.174 0.689 2.690 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 0.173 -0.440 2.379 0.00 0.00 +0.305 C ATOM 3 N LIG 1 1.380 -0.792 1.790 0.00 0.00 -0.281 N ATOM 4 C LIG 1 1.408 -2.189 1.417 0.00 0.00 +0.128 C ATOM 5 C LIG 1 0.009 -2.689 1.760 0.00 0.00 +0.128 C ATOM 6 N LIG 1 -0.585 -1.599 2.506 0.00 0.00 -0.278 N ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.369 0.169 1.323 0.00 0.00 +0.142 C BRANCH 7 8 ATOM 8 C LIG 1 1.964 0.814 -0.015 0.00 0.00 +0.146 C BRANCH 8 9 ATOM 9 O LIG 1 2.040 -0.145 -1.082 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 1.619 0.263 -1.859 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 2.810 2.070 -0.342 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 N LIG 1 4.278 1.927 -0.243 0.00 0.00 -0.295 NA ATOM 13 C LIG 1 4.806 0.946 -1.215 0.00 0.00 +0.120 C ATOM 14 C LIG 1 6.317 0.941 -1.342 0.00 0.00 -0.030 A ATOM 15 C LIG 1 7.093 2.013 -0.869 0.00 0.00 -0.042 A ATOM 16 C LIG 1 8.485 1.988 -1.022 0.00 0.00 +0.004 A ATOM 17 C LIG 1 9.104 0.918 -1.667 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.337 -0.138 -2.156 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.428 3.153 -0.146 0.00 0.00 +0.051 C ATOM 20 C LIG 1 6.952 -0.126 -1.996 0.00 0.00 +0.005 A ATOM 21 C LIG 1 4.928 3.233 -0.451 0.00 0.00 +0.089 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 6 22 ATOM 22 C LIG 1 -1.989 -1.586 2.867 0.00 0.00 +0.164 C BRANCH 22 23 ATOM 23 C LIG 1 -2.902 -1.357 1.680 0.00 0.00 +0.059 A ATOM 24 N LIG 1 -3.455 -2.454 1.093 0.00 0.00 -0.256 NA ATOM 25 C LIG 1 -4.234 -2.256 0.002 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.513 -1.003 -0.512 0.00 0.00 +0.123 A ATOM 27 C LIG 1 -3.919 0.112 0.072 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -3.107 -0.067 1.189 0.00 0.00 +0.027 A BRANCH 26 29 ATOM 29 S LIG 1 -5.511 -0.860 -1.957 0.00 0.00 +0.062 S ATOM 30 O LIG 1 -5.496 -2.144 -2.624 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -5.100 0.346 -2.646 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 N LIG 1 -7.062 -0.610 -1.357 0.00 0.00 -0.177 NA ATOM 33 C LIG 1 -7.412 0.674 -0.715 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -8.258 0.283 0.490 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -8.911 -1.013 0.047 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -7.778 -1.714 -0.691 0.00 0.00 +0.109 C ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 9