REMARK Name = BDB028114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.889 1.498 2.893 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.518 1.661 1.446 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.683 2.731 1.047 0.00 0.00 +0.116 A ATOM 4 N LIG 1 1.153 3.758 1.787 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 0.466 4.546 0.974 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 0.500 3.994 -0.252 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -0.110 4.659 -1.382 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.358 5.502 -1.101 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -2.663 4.710 -0.962 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.779 3.887 0.325 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.232 3.534 0.676 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -4.970 2.672 -0.354 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -4.735 1.190 -0.183 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -3.634 0.563 -0.784 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -3.481 -0.804 -0.620 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -2.451 -1.684 -1.143 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -2.743 -2.926 -0.720 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -4.010 -3.014 0.094 0.00 0.00 +0.052 C ATOM 19 C LIG 1 -3.781 -3.587 1.487 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.999 -4.123 -1.135 0.00 0.00 +0.244 C ATOM 21 N LIG 1 -0.703 -4.270 -0.673 0.00 0.00 -0.293 N ATOM 22 C LIG 1 -0.119 -3.504 0.431 0.00 0.00 +0.143 C ATOM 23 C LIG 1 1.349 -3.246 0.209 0.00 0.00 -0.027 A ATOM 24 C LIG 1 2.137 -4.276 -0.317 0.00 0.00 -0.041 A ATOM 25 C LIG 1 3.503 -4.076 -0.497 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.081 -2.841 -0.178 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.312 -1.783 0.335 0.00 0.00 -0.039 A ATOM 28 C LIG 1 3.911 -0.420 0.745 0.00 0.00 +0.063 C ATOM 29 C LIG 1 1.463 -5.589 -0.608 0.00 0.00 +0.054 C ATOM 30 C LIG 1 1.940 -2.026 0.555 0.00 0.00 +0.009 A ATOM 31 C LIG 1 0.082 -5.373 -1.237 0.00 0.00 +0.113 C ATOM 32 O LIG 1 -2.550 -4.933 -1.879 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -4.402 -1.558 0.123 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -5.488 -0.955 0.733 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.645 0.425 0.581 0.00 0.00 +0.004 A ATOM 36 C LIG 1 1.280 2.865 -0.274 0.00 0.00 +0.089 A ATOM 37 C LIG 1 1.666 1.983 -1.280 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.514 0.939 -0.899 0.00 0.00 +0.007 A ATOM 39 C LIG 1 2.965 0.765 0.430 0.00 0.00 -0.034 A ENDROOT BRANCH 28 40 ATOM 40 C LIG 1 5.381 -0.144 0.295 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.612 0.067 -1.205 0.00 0.00 +0.020 C BRANCH 40 42 ATOM 42 C LIG 1 5.968 0.981 1.121 0.00 0.00 +0.308 C ATOM 43 O LIG 1 6.345 0.875 2.278 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 6.024 2.171 0.501 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 6.369 2.787 1.181 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 28 40 TORSDOF 3