REMARK Name = BDB026604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.984 -2.599 1.877 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.848 -2.500 0.471 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.665 -1.921 -0.046 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.504 -1.815 -1.448 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.493 -2.248 -2.328 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.662 -2.800 -1.828 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.300 -1.475 0.882 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -0.199 -1.604 2.217 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 2.838 -2.927 -0.448 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.940 -2.152 2.685 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 3.206 -3.035 2.484 0.00 0.00 -0.214 N ATOM 12 H LIG 1 3.769 -3.734 2.005 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 4.168 -1.867 3.251 0.00 0.00 +0.072 S ATOM 14 O LIG 1 5.462 -2.487 3.441 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 3.426 -1.315 4.363 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 4.533 1.316 -0.006 0.00 0.00 +0.120 A ATOM 17 C LIG 1 5.491 0.302 0.100 0.00 0.00 +0.047 A ATOM 18 C LIG 1 5.402 -0.661 1.108 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.342 -0.603 2.014 0.00 0.00 +0.109 A ATOM 20 C LIG 1 3.410 0.438 1.951 0.00 0.00 +0.032 A ATOM 21 C LIG 1 3.500 1.387 0.931 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 3.675 3.105 -1.309 0.00 0.00 +0.277 C ATOM 23 O LIG 1 4.721 2.172 -1.056 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N LIG 1 -1.470 -0.773 0.451 0.00 0.00 -0.172 N BRANCH 24 25 ATOM 25 S LIG 1 -1.253 0.910 0.497 0.00 0.00 +0.077 S ATOM 26 O LIG 1 0.045 1.242 -0.062 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.630 1.427 1.795 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.446 1.515 -0.679 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -2.158 1.435 -2.044 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -3.088 1.909 -2.970 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -4.294 2.475 -2.544 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -4.559 2.580 -1.176 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.631 2.109 -0.240 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -5.116 2.887 -3.556 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -6.349 3.489 -3.179 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.761 -1.407 0.865 0.00 0.00 +0.204 C ATOM 37 C LIG 1 -3.334 -0.905 2.186 0.00 0.00 +0.042 C BRANCH 36 38 ATOM 38 C LIG 1 -3.796 -1.309 -0.245 0.00 0.00 +0.327 C ATOM 39 O LIG 1 -4.986 -1.064 -0.119 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.296 -1.569 -1.474 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -4.063 -1.444 -2.073 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 11