REMARK Name = BDB051168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 1.248 -1.486 0.00 0.00 -0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.702 2.579 -1.893 0.00 0.00 -0.014 C ATOM 3 C LIG 1 -1.968 2.714 -3.394 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -2.994 2.857 -1.116 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.454 1.097 -2.042 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.504 2.116 -1.552 0.00 0.00 +0.080 C BRANCH 6 7 ATOM 7 N LIG 1 1.406 3.377 -2.314 0.00 0.00 -0.325 NA ATOM 8 H LIG 1 0.875 4.056 -1.773 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 2.355 3.773 -2.344 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.974 1.593 -1.697 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 O LIG 1 3.856 2.682 -1.384 0.00 0.00 -0.390 OA ATOM 12 H LIG 1 3.967 2.707 -0.409 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 3.277 0.356 -0.824 0.00 0.00 +0.045 C BRANCH 13 14 ATOM 14 C LIG 1 4.769 -0.009 -0.620 0.00 0.00 +0.074 C ATOM 15 C LIG 1 5.556 0.049 -1.929 0.00 0.00 +0.017 C BRANCH 14 18 ATOM 16 N LIG 1 6.594 0.508 1.021 0.00 0.00 -0.315 N ATOM 17 H LIG 1 6.933 1.198 1.682 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 5.393 0.853 0.481 0.00 0.00 +0.216 C ATOM 19 O LIG 1 4.829 1.860 0.920 0.00 0.00 -0.276 OA BRANCH 16 20 ATOM 20 C LIG 1 7.480 -0.585 0.670 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 8.335 -1.032 1.854 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 6.806 -2.920 2.641 0.00 0.00 +0.004 C ATOM 23 C LIG 1 7.545 -1.644 3.016 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.774 -0.043 -1.891 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -3.051 -0.342 -1.145 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.063 -0.484 0.248 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -4.247 -0.775 0.948 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -5.471 -0.938 0.249 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -5.428 -0.813 -1.155 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.244 -0.527 -1.839 0.00 0.00 +0.004 A BRANCH 28 31 ATOM 31 C LIG 1 -6.807 -1.251 0.970 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -6.715 -2.599 1.720 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -7.170 -0.120 1.959 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -8.018 -1.379 0.008 0.00 0.00 +0.015 C ENDBRANCH 28 31 BRANCH 27 35 ATOM 35 O LIG 1 -4.298 -0.904 2.311 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.096 -0.936 3.059 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 -2.253 -2.191 2.907 0.00 0.00 +0.343 C ATOM 38 O LIG 1 -1.032 -2.227 2.856 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.972 -3.330 2.885 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -2.310 -4.043 2.769 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 19