REMARK Name = BDB034040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 -0.457 -1.998 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.926 -1.409 -1.680 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.806 -1.882 -0.782 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.096 0.283 -2.974 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.207 -0.388 -1.009 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 1.562 -2.759 -0.360 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.975 -1.644 -1.052 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.975 -1.550 -1.195 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 0.473 -2.840 0.201 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 2.724 -4.485 -1.755 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.557 -3.898 -0.365 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.068 0.830 -1.359 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.206 0.985 -0.398 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.087 2.056 0.937 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.684 1.630 1.419 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.193 0.689 0.524 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.503 0.207 0.721 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.263 0.680 1.798 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.744 1.621 2.695 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.433 2.101 2.511 0.00 0.00 +0.021 A ATOM 21 N LIG 1 4.333 0.311 -0.496 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 7.604 2.107 3.851 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.804 3.623 3.812 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.023 1.669 5.198 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 -2.219 -1.459 -2.345 0.00 0.00 +0.091 C BRANCH 25 26 ATOM 26 C LIG 1 -2.907 -2.842 -2.184 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.050 -3.963 -2.797 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -2.802 -5.295 -2.854 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.794 -5.486 -1.708 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.378 -4.708 -0.469 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.311 -3.201 -0.738 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.110 -0.248 -1.964 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 N LIG 1 -3.289 -0.101 -0.513 0.00 0.00 -0.192 NA ATOM 34 H LIG 1 -4.046 -0.603 -0.052 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 -2.710 1.220 0.320 0.00 0.00 +0.032 S ATOM 36 O LIG 1 -3.146 1.032 1.686 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -1.306 1.371 0.003 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.612 2.612 -0.396 0.00 0.00 +0.150 C ATOM 39 C LIG 1 -3.285 3.905 0.365 0.00 0.00 +0.043 C ATOM 40 C LIG 1 -4.334 4.200 1.434 0.00 0.00 +0.086 C ATOM 41 N LIG 1 -5.691 4.333 0.889 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -6.120 5.728 0.809 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -5.906 3.644 -0.387 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -5.119 2.339 -0.457 0.00 0.00 +0.043 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12