REMARK Name = BDB013442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.861 1.100 -1.805 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.478 0.937 -1.411 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.342 0.085 -2.117 0.00 0.00 -0.031 A ATOM 4 C LIG 1 -0.859 -0.588 -3.247 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.466 -0.433 -3.649 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.322 0.403 -2.932 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.781 2.028 -1.010 0.00 0.00 +0.060 C BRANCH 7 14 ATOM 8 C LIG 1 3.648 -0.246 1.474 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.917 -0.238 0.887 0.00 0.00 +0.130 A ATOM 10 C LIG 1 5.219 0.461 -0.272 0.00 0.00 +0.117 A ATOM 11 N LIG 1 6.534 0.268 -0.603 0.00 0.00 -0.129 NA ATOM 12 N LIG 1 7.074 -0.527 0.311 0.00 0.00 -0.065 NA ATOM 13 C LIG 1 4.224 1.213 -0.914 0.00 0.00 +0.036 A ATOM 14 C LIG 1 2.931 1.250 -0.362 0.00 0.00 -0.034 A ATOM 15 N LIG 1 6.111 -0.831 1.202 0.00 0.00 -0.243 N ATOM 16 C LIG 1 6.407 -1.690 2.317 0.00 0.00 +0.175 C ATOM 17 C LIG 1 2.668 0.516 0.817 0.00 0.00 +0.052 A BRANCH 8 19 ATOM 18 C LIG 1 2.157 -1.020 3.156 0.00 0.00 +0.277 C ATOM 19 O LIG 1 3.470 -0.978 2.613 0.00 0.00 -0.493 OA ENDBRANCH 8 19 ENDBRANCH 7 14 BRANCH 7 20 ATOM 20 C LIG 1 2.172 3.240 -1.872 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 2.900 4.290 -1.086 0.00 0.00 +0.306 C ATOM 22 O LIG 1 3.985 4.770 -1.368 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 2.214 4.736 -0.017 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 2.801 5.423 0.365 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 C LIG 1 -2.781 -0.091 -1.683 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 N LIG 1 -3.179 -1.490 -1.417 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -4.846 -1.784 -1.319 0.00 0.00 +0.065 S ATOM 28 O LIG 1 -5.069 -3.208 -1.206 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -5.479 -1.017 -2.373 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -5.285 -1.037 0.218 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -4.703 -1.474 1.404 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.129 -0.931 2.619 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -6.088 0.082 2.642 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.643 0.543 1.450 0.00 0.00 +0.002 A ATOM 35 O LIG 1 -3.772 -2.466 1.475 0.00 0.00 -0.486 OA ATOM 36 C LIG 1 -2.468 -2.133 0.973 0.00 0.00 +0.186 C ATOM 37 C LIG 1 -1.887 -0.835 1.536 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -6.250 -0.020 0.236 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -2.311 -2.322 -0.545 0.00 0.00 +0.154 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8