REMARK Name = BDB039101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.227 -3.324 -2.538 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.893 -2.052 -2.107 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.473 -1.745 -1.975 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.172 -0.467 -1.235 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.199 0.399 -0.789 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.892 1.573 -0.087 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.570 1.944 0.175 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.561 1.092 -0.289 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.177 1.132 -0.215 0.00 0.00 -0.320 N ATOM 10 C LIG 1 -0.309 -0.008 -0.836 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.684 -0.733 -1.317 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 5.642 0.021 -1.015 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.840 -0.084 -0.976 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.803 -0.919 -2.206 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.423 -4.239 -2.667 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.710 -0.386 -0.975 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.405 -0.967 0.094 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -3.768 -1.309 -0.010 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -4.402 -1.101 -1.246 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.706 -0.559 -2.330 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.364 -0.206 -2.196 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 -4.480 -1.929 1.189 0.00 0.00 +0.184 C ATOM 23 C LIG 1 -6.005 -1.769 1.195 0.00 0.00 +0.059 C BRANCH 22 24 ATOM 24 C LIG 1 -4.150 -3.432 1.316 0.00 0.00 +0.341 C ATOM 25 O LIG 1 -3.677 -3.958 2.316 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.465 -4.175 0.237 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -4.153 -5.077 0.460 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 BRANCH 22 28 ATOM 28 O LIG 1 -4.018 -1.235 2.366 0.00 0.00 -0.373 OA ATOM 29 H LIG 1 -3.981 -1.904 3.078 0.00 0.00 +0.211 HD ENDBRANCH 22 28 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 6.940 -4.758 -3.241 0.00 0.00 +0.282 C ATOM 31 O LIG 1 6.557 -3.455 -2.804 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.573 2.208 0.443 0.00 0.00 +0.091 C ATOM 33 C LIG 1 -1.767 2.729 -0.367 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -0.933 1.820 1.891 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 -1.474 2.966 2.713 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -0.624 3.979 3.175 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -1.133 5.043 3.921 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.495 5.103 4.212 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.348 4.098 3.760 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.842 3.033 3.014 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 9