REMARK Name = BDB004334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.969 -2.790 1.054 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.079 -3.176 -0.141 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.362 -2.739 0.113 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.458 -1.210 0.287 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -2.300 -0.491 -0.801 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.429 -0.631 0.075 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -2.601 -0.763 1.240 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.108 -0.527 0.533 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.741 -1.335 1.510 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.659 0.053 -0.016 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.468 0.235 1.111 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.694 0.907 1.023 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.150 1.414 -0.202 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.344 1.220 -1.333 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.122 0.544 -1.240 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.488 2.141 -0.349 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.715 1.224 -0.596 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.173 0.631 0.739 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.601 1.640 1.663 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -9.807 2.753 1.739 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.089 3.618 2.799 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -9.344 4.782 2.954 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -8.326 5.099 2.064 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.051 4.242 0.998 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.793 3.062 0.821 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.546 0.220 -1.723 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.902 0.592 -3.030 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.745 -0.297 -4.096 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.224 -1.568 -3.871 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.860 -1.950 -2.583 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.019 -1.064 -1.516 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -9.585 5.649 3.978 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.323 5.303 4.507 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.450 -3.201 0.853 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 C LIG 1 5.749 -2.015 0.418 0.00 0.00 +0.021 C ATOM 36 C LIG 1 4.615 -0.974 0.389 0.00 0.00 +0.023 C ATOM 37 C LIG 1 3.457 -1.401 -0.519 0.00 0.00 +0.085 C ATOM 38 N LIG 1 3.098 -2.816 -0.412 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.251 -3.689 -0.719 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.618 -2.992 -0.757 0.00 0.00 +0.023 C BRANCH 35 44 ATOM 41 C LIG 1 9.662 -0.105 0.720 0.00 0.00 +0.028 A ATOM 42 C LIG 1 9.104 -0.816 1.790 0.00 0.00 +0.023 A ATOM 43 C LIG 1 7.846 -1.423 1.693 0.00 0.00 +0.006 A ATOM 44 C LIG 1 7.115 -1.362 0.503 0.00 0.00 -0.044 A ATOM 45 C LIG 1 7.681 -0.683 -0.582 0.00 0.00 +0.006 A ATOM 46 C LIG 1 8.942 -0.080 -0.477 0.00 0.00 +0.023 A BRANCH 41 47 ATOM 47 N LIG 1 10.950 0.414 0.873 0.00 0.00 -0.333 N ATOM 48 H LIG 1 11.129 0.665 1.851 0.00 0.00 +0.147 HD BRANCH 47 55 ATOM 49 O LIG 1 14.660 3.436 -1.772 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 13.706 2.848 -1.273 0.00 0.00 +0.219 C ATOM 51 N LIG 1 13.326 3.086 0.023 0.00 0.00 -0.255 N ATOM 52 H LIG 1 13.927 3.706 0.549 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 12.387 2.399 0.753 0.00 0.00 +0.239 C ATOM 54 O LIG 1 12.292 2.566 1.970 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 11.465 1.449 -0.035 0.00 0.00 +0.158 C ATOM 56 C LIG 1 12.279 0.798 -1.151 0.00 0.00 +0.041 C ATOM 57 C LIG 1 12.859 1.873 -2.055 0.00 0.00 +0.098 C ENDBRANCH 47 55 ENDBRANCH 41 47 ENDBRANCH 35 44 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9