REMARK Name = BDB045405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.699 0.320 -0.661 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.789 0.507 0.376 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.582 0.598 0.104 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.068 0.508 -1.208 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.146 0.316 -2.244 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.222 0.229 -1.970 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.567 0.585 -1.460 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -3.161 -0.796 -1.850 0.00 0.00 +0.140 C ATOM 9 C LIG 1 -3.544 -0.819 -3.348 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -4.487 0.228 -3.765 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 -4.368 0.410 -4.761 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -4.351 1.472 -3.006 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -2.942 1.691 -2.466 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 -4.313 -1.011 -1.014 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.707 -2.376 -0.916 0.00 0.00 +0.195 C BRANCH 15 16 ATOM 16 C LIG 1 -6.043 -2.443 -0.221 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -7.123 -1.684 -0.697 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -8.386 -1.746 -0.084 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -8.573 -2.594 1.030 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -9.835 -2.656 1.642 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -10.899 -1.890 1.161 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -10.715 -1.054 0.063 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.492 -3.357 1.499 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -9.466 -0.982 -0.555 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -6.241 -3.284 0.879 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 3.056 0.219 -0.546 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.639 0.167 0.756 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 3.938 1.567 1.294 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 4.961 2.315 0.440 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 6.214 1.636 0.398 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 7.056 1.937 1.515 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 9.266 1.255 2.536 0.00 0.00 +0.125 A ATOM 33 C LIG 1 8.357 1.164 1.462 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.693 0.370 0.352 0.00 0.00 +0.009 A ATOM 35 C LIG 1 9.900 -0.325 0.308 0.00 0.00 +0.001 A ATOM 36 C LIG 1 10.789 -0.235 1.374 0.00 0.00 +0.004 A ATOM 37 C LIG 1 10.475 0.551 2.484 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 9.764 2.174 4.681 0.00 0.00 +0.277 C ATOM 39 O LIG 1 8.873 2.056 3.579 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12