REMARK Name = BDB002642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.113 -0.192 1.746 0.00 0.00 -0.197 N ATOM 2 C LIG 1 -0.831 0.786 1.493 0.00 0.00 +0.184 A ATOM 3 C LIG 1 -1.644 0.335 0.461 0.00 0.00 +0.137 A ATOM 4 N LIG 1 -2.652 1.100 -0.028 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.786 2.300 0.558 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.940 2.740 1.610 0.00 0.00 +0.092 A ATOM 7 C LIG 1 -2.152 3.998 2.159 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -3.173 4.832 1.702 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.000 4.401 0.674 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.798 3.139 0.113 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -1.218 -0.959 0.113 0.00 0.00 +0.162 A ATOM 12 N LIG 1 -0.937 1.993 2.097 0.00 0.00 -0.224 NA ATOM 13 C LIG 1 -0.158 -1.294 0.934 0.00 0.00 +0.148 A ENDROOT BRANCH 11 14 ATOM 14 S LIG 1 -1.928 -1.907 -1.115 0.00 0.00 +0.037 S ATOM 15 O LIG 1 -1.501 -1.302 -2.358 0.00 0.00 -0.164 OA ATOM 16 O LIG 1 -1.635 -3.285 -0.762 0.00 0.00 -0.164 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.688 -1.752 -0.948 0.00 0.00 +0.131 A ATOM 18 S LIG 1 -4.566 -1.307 -2.346 0.00 0.00 -0.078 S ATOM 19 C LIG 1 -6.056 -1.352 -1.508 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -5.896 -1.713 -0.189 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -4.529 -1.952 0.133 0.00 0.00 +0.035 A ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 13 22 ATOM 22 N LIG 1 0.566 -2.441 1.043 0.00 0.00 -0.341 N ATOM 23 H LIG 1 1.100 -2.598 1.899 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 0.187 -3.306 0.648 0.00 0.00 +0.144 HD ENDBRANCH 13 22 BRANCH 1 26 ATOM 25 C LIG 1 2.303 -0.059 2.326 0.00 0.00 +0.145 C ATOM 26 N LIG 1 1.065 -0.147 2.726 0.00 0.00 -0.171 NA BRANCH 25 29 ATOM 27 C LIG 1 4.349 -0.454 -0.826 0.00 0.00 +0.162 A ATOM 28 C LIG 1 3.799 -0.702 0.446 0.00 0.00 +0.170 A ATOM 29 C LIG 1 2.830 0.169 0.965 0.00 0.00 +0.040 A ATOM 30 C LIG 1 2.401 1.279 0.234 0.00 0.00 +0.013 A ATOM 31 C LIG 1 2.918 1.504 -1.037 0.00 0.00 +0.004 A ATOM 32 C LIG 1 3.886 0.644 -1.564 0.00 0.00 +0.049 A BRANCH 27 34 ATOM 33 C LIG 1 5.899 -1.077 -2.536 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.337 -1.304 -1.251 0.00 0.00 -0.491 OA ENDBRANCH 27 34 BRANCH 28 35 ATOM 35 O LIG 1 4.199 -1.743 1.252 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 4.087 -3.018 0.619 0.00 0.00 +0.277 C ENDBRANCH 28 35 ENDBRANCH 25 29 ENDBRANCH 1 26 TORSDOF 7