REMARK Name = BDB034004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.838 -2.646 0.585 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.605 -2.728 1.205 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.545 -3.043 2.164 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.981 -2.187 -0.549 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.017 -3.144 1.439 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 5.126 -4.351 1.003 0.00 0.00 +0.213 C ATOM 7 N LIG 1 4.125 -3.517 0.565 0.00 0.00 -0.304 N ATOM 8 H LIG 1 4.319 -2.878 -0.202 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 5.066 -4.948 2.074 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 7.350 -5.423 0.502 0.00 0.00 +0.013 C ATOM 11 C LIG 1 6.279 -4.458 0.027 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 3.409 -2.103 2.501 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.911 -0.819 1.899 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.997 0.625 2.033 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.189 1.470 1.123 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.223 0.591 0.808 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.322 1.075 0.076 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.355 2.415 -0.327 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.309 3.292 -0.017 0.00 0.00 -0.044 A ATOM 20 C LIG 1 4.207 2.817 0.719 0.00 0.00 +0.021 A ATOM 21 N LIG 1 5.054 -0.709 1.256 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 5.379 4.734 -0.494 0.00 0.00 +0.013 C ATOM 23 C LIG 1 5.285 5.727 0.668 0.00 0.00 +0.012 C ATOM 24 C LIG 1 4.302 5.020 -1.544 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 -0.617 -2.246 0.549 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.854 -3.023 1.088 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.719 -4.531 0.780 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -2.923 -5.333 1.269 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.223 -4.794 0.689 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.388 -3.313 0.996 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.188 -2.495 0.524 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -0.725 -0.712 0.725 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -1.377 -0.055 -0.395 0.00 0.00 -0.314 N ATOM 34 H LIG 1 -0.950 -0.182 -1.305 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -2.141 1.079 -0.203 0.00 0.00 +0.213 C ATOM 36 O LIG 1 -2.443 1.510 0.903 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.557 1.730 -1.509 0.00 0.00 +0.097 C BRANCH 37 38 ATOM 38 C LIG 1 -3.580 2.853 -1.333 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -4.982 2.305 -1.017 0.00 0.00 +0.085 C BRANCH 39 40 ATOM 40 N LIG 1 -5.988 3.359 -0.791 0.00 0.00 -0.298 NA ATOM 41 C LIG 1 -7.259 2.751 -0.329 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -8.357 3.806 -0.127 0.00 0.00 +0.175 C ATOM 43 O LIG 1 -8.594 4.540 -1.336 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -7.386 5.183 -1.759 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -6.263 4.159 -2.002 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 14