REMARK Name = BDB049123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.675 -0.221 0.700 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.031 -0.298 0.375 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.976 0.605 0.934 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -4.346 0.479 0.607 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.779 -0.486 -0.300 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.866 -1.350 -0.886 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -2.545 1.700 1.918 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -2.964 1.289 3.345 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -3.194 3.066 1.591 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.021 1.906 1.844 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.514 -1.249 -0.549 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.291 0.580 1.860 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -6.218 -0.568 -0.666 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -6.979 -1.586 -0.372 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -6.826 0.587 -1.408 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.219 0.744 -1.399 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -8.816 1.808 -2.078 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.027 2.720 -2.775 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.642 2.568 -2.798 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.041 1.504 -2.120 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -6.296 -2.569 0.359 0.00 0.00 -0.397 OA ATOM 22 C LIG 1 -7.202 -3.626 0.646 0.00 0.00 +0.313 C ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.284 -1.264 0.302 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.935 -0.928 -1.047 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 1.903 -1.915 -1.415 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 5.870 -1.816 -0.103 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.003 -0.792 0.297 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.666 -0.781 -0.118 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.178 -1.795 -0.938 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.040 -2.820 -1.335 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.375 -2.836 -0.923 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.319 -1.812 0.336 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 8.127 -0.694 -0.350 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 9.575 -1.190 -0.508 0.00 0.00 +0.334 C ATOM 35 O LIG 1 10.524 -0.829 0.172 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 9.725 -2.087 -1.517 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 8.909 -2.283 -2.016 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 7.981 0.491 0.436 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 8.240 2.845 0.701 0.00 0.00 +0.034 C ATOM 40 C LIG 1 8.490 1.658 -0.208 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