REMARK Name = BDB031843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.370 1.005 0.054 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.086 1.499 0.452 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.700 1.429 -0.689 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -2.041 1.829 -0.724 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.634 2.307 0.460 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -1.838 2.397 1.615 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.122 0.919 -1.653 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.107 0.732 -2.621 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.492 2.000 1.633 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.363 0.641 -1.232 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.080 2.750 0.467 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -5.222 1.791 0.195 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -5.091 0.326 -0.110 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.065 0.000 -1.065 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.233 -1.270 -1.575 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -5.382 -2.272 -1.098 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -4.401 -1.983 -0.132 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -6.809 1.139 -1.381 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.581 1.176 -2.027 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -4.261 -0.679 0.365 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.381 2.242 -0.664 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -6.834 3.373 -0.703 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -5.017 2.329 1.582 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -3.522 -2.886 0.406 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -3.593 -4.223 -0.072 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 2.403 0.928 0.927 0.00 0.00 -0.295 N ATOM 27 H LIG 1 2.230 1.160 1.902 0.00 0.00 +0.154 HD BRANCH 26 30 ATOM 28 C LIG 1 5.660 -0.173 -0.549 0.00 0.00 +0.090 A ATOM 29 C LIG 1 4.336 0.263 -0.471 0.00 0.00 +0.054 A ATOM 30 C LIG 1 3.756 0.538 0.772 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.549 0.400 1.940 0.00 0.00 +0.141 A ATOM 32 C LIG 1 5.883 -0.013 1.847 0.00 0.00 +0.049 A ATOM 33 C LIG 1 6.441 -0.300 0.601 0.00 0.00 +0.030 A BRANCH 28 34 ATOM 34 S LIG 1 6.376 -0.519 -2.139 0.00 0.00 -0.003 S ATOM 35 O LIG 1 5.723 0.324 -3.121 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 7.818 -0.458 -1.973 0.00 0.00 -0.169 OA BRANCH 34 38 ATOM 37 C LIG 1 4.472 -2.465 -2.643 0.00 0.00 +0.028 C ATOM 38 C LIG 1 5.955 -2.218 -2.466 0.00 0.00 +0.168 C ENDBRANCH 34 38 ENDBRANCH 28 34 BRANCH 31 39 ATOM 39 O LIG 1 3.899 0.701 3.118 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 4.658 0.607 4.317 0.00 0.00 +0.277 C ENDBRANCH 31 39 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 7