REMARK Name = BDB054347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.994 -0.697 -0.152 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.865 -0.669 -0.976 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.592 0.512 -1.688 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.393 1.656 -1.545 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.498 1.607 -0.687 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.794 0.437 0.009 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -4.298 -1.824 0.564 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.386 -2.544 -0.036 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 -6.396 -2.880 1.057 0.00 0.00 +0.041 C BRANCH 9 10 ATOM 10 C LIG 1 -7.649 -3.584 0.536 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 -7.412 -4.942 -0.131 0.00 0.00 -0.000 C BRANCH 11 13 ATOM 12 C LIG 1 -7.480 -6.332 2.008 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.718 -5.994 0.736 0.00 0.00 -0.003 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C LIG 1 -1.953 -1.861 -1.132 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 N LIG 1 -0.605 -1.551 -0.699 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -0.503 -1.258 0.262 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.403 -1.288 -1.601 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.264 -1.383 -2.816 0.00 0.00 -0.270 OA BRANCH 17 19 ATOM 19 C LIG 1 1.696 -0.815 -1.033 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.526 -0.031 -1.839 0.00 0.00 +0.013 A ATOM 21 C LIG 1 3.752 0.440 -1.353 0.00 0.00 +0.005 A ATOM 22 C LIG 1 4.187 0.137 -0.053 0.00 0.00 -0.041 A ATOM 23 C LIG 1 3.339 -0.663 0.741 0.00 0.00 +0.005 A ATOM 24 C LIG 1 2.112 -1.139 0.260 0.00 0.00 +0.013 A BRANCH 22 25 ATOM 25 C LIG 1 5.530 0.636 0.508 0.00 0.00 -0.003 C ATOM 26 C LIG 1 6.412 -0.569 0.951 0.00 0.00 +0.015 C ATOM 27 C LIG 1 7.736 -0.092 1.572 0.00 0.00 -0.010 C ATOM 28 C LIG 1 8.521 0.725 0.535 0.00 0.00 +0.007 C ATOM 29 C LIG 1 7.697 1.945 0.103 0.00 0.00 -0.010 C ATOM 30 C LIG 1 7.400 2.824 1.326 0.00 0.00 +0.007 C ATOM 31 C LIG 1 6.608 2.018 2.367 0.00 0.00 -0.010 C ATOM 32 C LIG 1 7.432 0.792 2.793 0.00 0.00 +0.007 C ATOM 33 C LIG 1 6.369 1.468 -0.511 0.00 0.00 +0.015 C ATOM 34 C LIG 1 5.280 1.546 1.747 0.00 0.00 +0.015 C ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 4 35 ATOM 35 C LIG 1 -3.057 2.918 -2.303 0.00 0.00 +0.049 C BRANCH 35 36 ATOM 36 C LIG 1 -1.755 3.599 -1.840 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 C LIG 1 -1.416 4.704 -2.827 0.00 0.00 +0.308 C ATOM 38 O LIG 1 -0.465 4.652 -3.593 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.260 5.760 -2.814 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -2.988 5.703 -2.168 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 -1.808 4.108 -0.391 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -0.478 4.693 0.070 0.00 0.00 +0.004 C ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 15