REMARK Name = BDB031883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.497 -1.670 1.438 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.598 -2.057 0.425 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.249 -1.706 0.556 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.744 -1.014 1.647 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.655 -0.867 1.383 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -0.981 -1.410 0.203 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.631 -0.651 2.677 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.172 -1.920 -0.256 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.163 -2.403 -1.147 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.988 -0.988 2.556 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.352 1.219 -2.130 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.545 0.542 -0.917 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.412 -0.539 -0.868 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.848 -1.469 0.230 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.964 -2.020 1.331 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.856 -2.376 -0.438 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.930 -1.994 -1.765 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.543 -2.445 -2.427 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.473 -3.272 0.113 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.033 -0.991 1.641 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.091 -0.912 -2.037 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.931 -0.268 -3.246 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.043 0.812 -3.286 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.198 2.970 -3.259 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.468 2.262 -2.056 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.476 -0.220 2.245 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -1.062 0.283 3.026 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.870 0.026 2.210 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -3.401 1.037 3.048 0.00 0.00 +0.141 A ATOM 30 C LIG 1 -4.762 1.358 2.991 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -5.601 0.695 2.094 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -5.078 -0.298 1.264 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -3.733 -0.657 1.349 0.00 0.00 +0.055 A BRANCH 32 34 ATOM 34 S LIG 1 -6.132 -1.137 0.101 0.00 0.00 +0.061 S ATOM 35 O LIG 1 -5.750 -2.532 0.086 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -7.495 -0.740 0.394 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.716 -0.446 -1.388 0.00 0.00 -0.172 NA ATOM 38 C LIG 1 -6.102 0.974 -1.608 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -5.522 1.471 -2.937 0.00 0.00 +0.177 C ATOM 40 O LIG 1 -4.087 1.452 -2.970 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -3.509 0.420 -2.153 0.00 0.00 +0.177 C ATOM 42 C LIG 1 -4.409 -0.812 -2.007 0.00 0.00 +0.137 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 29 43 ATOM 43 O LIG 1 -2.483 1.641 3.878 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.965 2.669 4.736 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7