REMARK Name = BDB017809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.781 -2.148 -0.494 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.910 -2.978 0.602 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.187 -2.963 1.310 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.683 -1.980 -1.317 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.545 -1.379 -0.563 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.047 -1.167 -2.526 0.00 0.00 +0.213 C ATOM 7 N LIG 1 0.795 -1.062 -1.966 0.00 0.00 -0.304 N ATOM 8 H LIG 1 0.001 -0.798 -2.539 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.021 -1.580 -1.909 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 3.482 -0.795 -4.563 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.083 -0.730 -3.976 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 0.407 -0.127 0.312 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 1.643 0.716 0.322 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.970 0.306 1.330 0.00 0.00 -0.072 S ATOM 15 C LIG 1 3.846 1.659 0.724 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.047 2.343 -0.191 0.00 0.00 +0.078 A ATOM 17 C LIG 1 3.566 3.496 -0.810 0.00 0.00 +0.029 A ATOM 18 C LIG 1 4.862 3.929 -0.503 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.661 3.236 0.414 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.149 2.085 1.040 0.00 0.00 +0.021 A ATOM 21 N LIG 1 1.788 1.804 -0.402 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 7.071 3.697 0.747 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.073 5.091 1.380 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.981 3.655 -0.483 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.172 -3.655 0.919 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.942 -4.976 1.696 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.403 -4.771 3.129 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -0.635 -5.978 3.676 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.147 -7.288 3.098 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.999 -7.333 1.577 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.051 -5.953 0.914 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.144 -2.709 1.663 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 N LIG 1 -3.465 -1.520 0.895 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -3.353 -1.567 -0.114 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.124 -0.464 1.460 0.00 0.00 +0.237 C ATOM 36 O LIG 1 -4.452 -0.417 2.640 0.00 0.00 -0.271 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.476 0.650 0.546 0.00 0.00 +0.064 C ATOM 38 C LIG 1 -3.837 0.961 -0.595 0.00 0.00 -0.007 C BRANCH 38 39 ATOM 39 C LIG 1 -4.162 2.108 -1.516 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 N LIG 1 -4.999 3.165 -0.938 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 -5.590 4.032 -1.983 0.00 0.00 +0.113 C ATOM 42 C LIG 1 -4.818 5.341 -2.206 0.00 0.00 +0.175 C ATOM 43 O LIG 1 -4.746 6.158 -1.030 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -4.821 5.400 0.185 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -4.236 3.988 0.036 0.00 0.00 +0.113 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13