REMARK Name = BDB039061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.903 0.741 -0.065 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.891 -0.117 0.328 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.525 0.387 0.251 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.455 -0.658 0.437 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.767 -2.007 0.729 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.753 -2.965 0.882 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.402 -2.622 0.781 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.107 -1.282 0.514 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -1.074 -0.595 0.337 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -0.770 0.730 0.123 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.529 0.914 0.092 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.212 -2.432 0.816 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.091 -0.313 0.343 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.122 -1.267 1.194 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.712 1.825 -0.604 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.742 1.670 -0.055 0.00 0.00 -0.300 N ATOM 17 C LIG 1 -1.462 2.651 -1.135 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -1.305 4.094 -0.631 0.00 0.00 +0.115 C ATOM 19 C LIG 1 -0.548 4.127 0.699 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -1.233 3.271 1.768 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -2.240 2.276 1.189 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 -0.643 4.914 -1.714 0.00 0.00 +0.309 C ATOM 23 O LIG 1 -0.695 4.701 -2.915 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.026 6.021 -1.261 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.338 6.441 -2.069 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.213 1.105 -0.190 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.143 0.250 0.211 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.399 -1.188 0.340 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 C LIG 1 -2.763 -1.884 -0.986 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -2.939 -0.894 -2.143 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -4.011 -2.736 -0.802 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.920 -4.133 -0.893 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.050 -4.934 -0.714 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.284 -4.349 -0.441 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.390 -2.964 -0.346 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.261 -2.161 -0.525 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7