REMARK Name = BDB012058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.307 2.668 -0.857 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.999 2.349 -0.954 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.565 1.228 -0.330 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.381 0.380 0.416 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.729 0.720 0.486 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.196 1.870 -0.159 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.892 -0.832 1.075 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -0.049 -0.828 2.180 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.190 -2.156 2.515 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.058 -2.416 3.614 0.00 0.00 +0.050 A ATOM 11 C LIG 1 1.610 -1.393 4.302 0.00 0.00 -0.046 A ATOM 12 C LIG 1 1.317 -0.010 3.935 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.534 -1.605 5.463 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.464 -2.979 1.728 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.502 0.239 2.897 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -1.124 -2.179 0.824 0.00 0.00 +0.098 A BRANCH 16 17 ATOM 17 C LIG 1 -1.962 -2.753 -0.217 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -2.011 -2.232 -1.509 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -2.842 -2.842 -2.434 0.00 0.00 +0.215 A ATOM 20 N LIG 1 -3.606 -3.922 -2.165 0.00 0.00 -0.221 NA ATOM 21 C LIG 1 -3.521 -4.425 -0.917 0.00 0.00 +0.115 A ATOM 22 C LIG 1 -2.724 -3.886 0.077 0.00 0.00 +0.030 A BRANCH 19 23 ATOM 23 O LIG 1 -2.859 -2.282 -3.696 0.00 0.00 -0.480 OA ATOM 24 C LIG 1 -3.713 -2.973 -4.602 0.00 0.00 +0.279 C ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -3.667 4.652 -1.739 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -2.607 3.829 -1.560 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -1.811 4.125 -2.112 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -3.535 5.535 -2.602 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.984 4.603 -0.945 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -4.756 4.841 0.547 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -7.113 3.424 -0.771 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.758 3.399 -1.310 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.822 3.367 -2.331 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 0.832 0.975 -0.508 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.999 0.705 -0.594 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 3.377 0.330 -0.631 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.777 -0.886 -0.076 0.00 0.00 +0.026 A ATOM 38 C LIG 1 5.128 -1.258 -0.095 0.00 0.00 -0.000 A ATOM 39 C LIG 1 5.535 -2.531 0.488 0.00 0.00 +0.015 A ATOM 40 C LIG 1 6.822 -2.887 0.476 0.00 0.00 +0.071 A ATOM 41 C LIG 1 7.871 -2.025 -0.117 0.00 0.00 +0.252 A ATOM 42 N LIG 1 7.463 -0.817 -0.671 0.00 0.00 -0.311 N ATOM 43 C LIG 1 8.474 0.044 -1.262 0.00 0.00 +0.152 C ATOM 44 O LIG 1 9.034 -2.422 -0.084 0.00 0.00 -0.268 OA ATOM 45 C LIG 1 6.092 -0.411 -0.672 0.00 0.00 +0.052 A ATOM 46 C LIG 1 5.672 0.807 -1.228 0.00 0.00 +0.027 A ATOM 47 C LIG 1 4.322 1.175 -1.207 0.00 0.00 +0.019 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8