REMARK Name = BDB043682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.313 -1.806 1.093 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.775 -0.848 -0.634 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.490 -1.030 0.702 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.778 -0.305 1.348 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.135 -1.438 -1.508 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.972 0.075 -0.982 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.949 0.717 -3.215 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.930 0.273 -2.433 0.00 0.00 -0.269 N ATOM 9 H LIG 1 3.074 0.031 -2.921 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.805 0.900 -4.415 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.088 0.923 -2.508 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 7.714 0.686 -4.374 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.258 1.493 -3.151 0.00 0.00 +0.107 C ATOM 14 C LIG 1 7.008 2.965 -3.492 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.365 1.409 -2.087 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.946 1.440 -0.258 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.389 1.422 1.188 0.00 0.00 -0.045 A ATOM 18 C LIG 1 3.601 2.042 2.169 0.00 0.00 +0.004 A ATOM 19 C LIG 1 3.975 1.995 3.514 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.143 1.336 3.894 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.944 0.732 2.928 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.579 0.789 1.581 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.061 -0.973 0.754 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.037 -1.714 0.380 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -0.992 -2.720 0.498 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.009 0.253 0.889 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.347 -1.116 0.082 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -3.109 -2.133 -0.799 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.381 -1.654 -1.524 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.027 -2.826 -2.302 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.596 -2.863 -3.761 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.995 -1.587 -4.507 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.064 -0.355 -3.604 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.085 -0.451 -2.443 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.111 -0.721 1.393 0.00 0.00 +0.147 C BRANCH 35 36 ATOM 36 C LIG 1 -4.013 0.509 1.231 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -4.899 0.728 2.443 0.00 0.00 +0.221 C ATOM 38 O LIG 1 -5.492 -0.137 3.067 0.00 0.00 -0.275 OA ATOM 39 N LIG 1 -4.989 2.099 2.654 0.00 0.00 -0.299 N ATOM 40 C LIG 1 -4.337 2.848 1.611 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -3.313 1.864 1.077 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 -5.971 2.698 3.541 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 C LIG 1 -7.375 2.751 2.936 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 -8.268 3.477 3.776 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 -7.965 4.401 3.808 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 O LIG 1 -2.178 -0.480 2.469 0.00 0.00 -0.389 OA ATOM 47 H LIG 1 -1.499 0.132 2.112 0.00 0.00 +0.210 HD ENDBRANCH 35 46 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 1.326 -2.091 2.604 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 0.344 -3.131 3.025 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.959 -2.852 3.373 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.420 -1.945 3.347 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.566 -4.038 3.669 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.730 -5.045 3.575 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.464 -4.494 3.191 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 19