REMARK Name = BDB053606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.066 0.842 1.415 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.164 -0.082 1.730 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.520 0.576 1.408 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.607 -0.399 1.579 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.584 -0.723 0.642 0.00 0.00 +0.219 C ATOM 6 O LIG 1 4.472 -1.537 0.907 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.611 -1.162 2.824 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.562 -0.683 3.817 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.169 -0.622 3.188 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.523 -0.045 -0.732 0.00 0.00 +0.079 C ATOM 11 C LIG 1 2.394 -0.615 -1.599 0.00 0.00 +0.045 C ATOM 12 C LIG 1 3.021 -1.822 -2.278 0.00 0.00 +0.132 C ATOM 13 C LIG 1 4.459 -1.371 -2.597 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.795 -0.282 -1.564 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.406 -2.484 -2.548 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 6.346 -2.151 -2.760 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 5.166 -3.171 -3.263 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 3.011 -2.933 -1.382 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 3.951 -3.075 -1.130 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.439 0.235 1.774 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -2.805 -1.100 1.507 0.00 0.00 +0.134 A ATOM 22 C LIG 1 -4.054 -1.609 1.894 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -4.997 -0.777 2.486 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.694 0.563 2.693 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -3.437 1.062 2.337 0.00 0.00 +0.010 A BRANCH 21 26 ATOM 26 O LIG 1 -1.934 -1.983 0.918 0.00 0.00 -0.455 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.035 -2.222 -0.441 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -1.094 -3.122 -0.976 0.00 0.00 -0.008 A ATOM 29 C LIG 1 -0.073 -3.796 -0.100 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -1.095 -3.378 -2.355 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.029 -2.767 -3.189 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.970 -1.891 -2.655 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.974 -1.617 -1.287 0.00 0.00 +0.046 A ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.847 2.026 2.206 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.103 1.823 3.122 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.113 1.255 -0.093 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -0.598 2.657 -0.455 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -1.645 3.752 -0.232 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -1.103 5.126 -0.618 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -3.041 6.286 -1.363 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -2.054 6.156 -0.349 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13