REMARK Name = BDB044472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.104 0.018 0.633 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.376 -0.785 1.194 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.214 0.183 0.282 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.661 1.233 -0.181 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.097 -1.062 0.485 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.677 -2.178 -0.465 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -3.481 -0.665 0.258 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.621 0.198 -0.262 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.550 -1.397 0.717 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.413 -2.433 1.367 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.926 -0.785 0.409 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.909 -1.858 0.479 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.831 -2.532 1.230 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.623 -2.268 -0.602 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.638 -1.710 -1.686 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.300 -3.392 -0.271 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.195 -4.021 -1.223 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.442 -4.508 -2.465 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.357 -3.088 -1.585 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.758 -5.242 -0.479 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.219 0.327 1.426 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.479 1.099 1.108 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.466 2.115 0.143 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.636 2.811 -0.165 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.829 2.497 0.486 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.852 1.487 1.446 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.683 0.789 1.754 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.072 1.120 0.630 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.499 0.538 0.436 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 2.699 -0.451 1.462 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.495 -0.977 1.227 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.658 -0.094 -0.968 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 4.433 0.427 -2.658 0.00 0.00 +0.017 C ATOM 34 C LIG 1 4.089 -0.109 -1.474 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 5.086 -0.837 -0.627 0.00 0.00 +0.240 C ATOM 36 N LIG 1 6.386 -0.408 -0.730 0.00 0.00 -0.311 N ATOM 37 H LIG 1 6.542 0.493 -1.165 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.708 -1.692 0.169 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 7.400 -0.897 0.187 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 8.855 -0.732 -0.323 0.00 0.00 -0.007 C ATOM 41 C LIG 1 9.791 -1.265 0.783 0.00 0.00 +0.014 C ATOM 42 C LIG 1 9.171 0.759 -0.537 0.00 0.00 +0.014 C BRANCH 40 43 ATOM 43 C LIG 1 9.037 -1.570 -1.626 0.00 0.00 +0.091 C BRANCH 43 44 ATOM 44 N LIG 1 10.422 -1.593 -2.139 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 10.784 -2.938 -2.597 0.00 0.00 +0.104 C ATOM 46 C LIG 1 10.614 -0.646 -3.240 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 47 ATOM 47 C LIG 1 0.918 1.923 1.944 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.780 3.201 2.048 0.00 0.00 -0.009 C ATOM 49 C LIG 1 1.522 4.159 0.867 0.00 0.00 +0.003 C ATOM 50 C LIG 1 1.891 5.596 1.206 0.00 0.00 +0.000 C ATOM 51 C LIG 1 1.060 6.137 2.369 0.00 0.00 +0.000 C ATOM 52 C LIG 1 0.575 5.048 3.329 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.568 3.895 3.412 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 28 47 ENDBRANCH 1 28 TORSDOF 20