REMARK Name = BDB051137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.122 -0.443 -1.409 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.320 -0.685 -0.050 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -3.605 -0.945 0.440 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.708 -0.971 -0.423 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -4.504 -0.723 -1.786 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.220 -0.465 -2.272 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.925 -0.176 -2.015 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 0.221 -0.075 -1.166 0.00 0.00 +0.247 C BRANCH 8 9 ATOM 9 C LIG 1 1.431 0.261 -2.040 0.00 0.00 +0.145 C BRANCH 9 11 ATOM 10 C LIG 1 3.324 -0.299 -0.567 0.00 0.00 +0.237 C ATOM 11 N LIG 1 2.610 0.631 -1.278 0.00 0.00 -0.309 N ATOM 12 H LIG 1 2.905 1.597 -1.297 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.025 -1.483 -0.490 0.00 0.00 -0.271 OA BRANCH 10 15 ATOM 14 C LIG 1 5.297 -0.493 0.879 0.00 0.00 -0.021 C ATOM 15 C LIG 1 4.507 0.281 0.120 0.00 0.00 +0.063 C BRANCH 14 16 ATOM 16 C LIG 1 6.511 0.007 1.611 0.00 0.00 +0.031 C BRANCH 16 17 ATOM 17 C LIG 1 7.789 -0.680 1.113 0.00 0.00 +0.030 C BRANCH 17 19 ATOM 18 C LIG 1 9.244 0.616 2.766 0.00 0.00 +0.004 C ATOM 19 C LIG 1 9.079 -0.271 1.776 0.00 0.00 -0.034 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 -6.100 -1.233 0.106 0.00 0.00 +0.083 C BRANCH 20 21 ATOM 21 C LIG 1 -6.875 0.019 0.371 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -7.867 0.534 -0.368 0.00 0.00 +0.204 A ATOM 23 N LIG 1 -8.413 1.676 0.128 0.00 0.00 -0.287 N ATOM 24 H LIG 1 -9.161 2.201 -0.294 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 -7.877 2.126 1.311 0.00 0.00 +0.291 A ATOM 26 O LIG 1 -8.214 3.121 1.928 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 -6.606 1.001 1.799 0.00 0.00 -0.028 S BRANCH 22 28 ATOM 28 O LIG 1 -8.346 0.019 -1.529 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 -9.042 0.615 -1.848 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 11