REMARK Name = BDB051234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.563 0.022 0.236 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.913 -0.236 -0.001 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.931 0.562 0.582 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -4.293 0.251 0.347 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.672 -0.795 -0.497 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.677 -1.559 -1.096 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -2.587 1.748 1.495 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -2.865 1.352 2.960 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -3.423 3.006 1.160 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.109 2.140 1.316 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.328 -1.278 -0.851 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.214 0.918 1.335 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -6.112 -1.121 -0.768 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -6.405 -2.312 -1.211 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -7.128 -0.063 -0.520 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.068 -0.233 0.501 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -9.000 0.774 0.752 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.990 1.942 -0.013 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.052 2.106 -1.035 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -7.118 1.103 -1.293 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -7.775 -2.466 -1.465 0.00 0.00 -0.397 OA ATOM 22 C LIG 1 -7.995 -3.779 -1.962 0.00 0.00 +0.313 C ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.501 -0.885 -0.218 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.990 -0.506 -1.621 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 2.086 -1.335 -2.022 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 6.077 -0.305 -1.344 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.072 0.477 -0.760 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.721 0.172 -0.960 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.357 -0.918 -1.749 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.359 -1.699 -2.330 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.708 -1.395 -2.138 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.533 0.014 -1.101 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 8.020 -0.374 0.305 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 8.338 -1.883 0.336 0.00 0.00 +0.334 C ATOM 35 O LIG 1 9.463 -2.362 0.312 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 7.240 -2.675 0.427 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 6.386 -2.200 0.408 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 9.139 0.471 0.589 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 10.733 1.359 2.124 0.00 0.00 +0.034 C ATOM 40 C LIG 1 9.576 0.396 1.945 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13