REMARK Name = BDB062060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.283 0.700 1.346 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.396 1.625 0.783 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.145 1.217 0.310 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.206 -0.146 0.392 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.685 -1.066 0.955 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.931 -0.649 1.419 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.579 1.163 1.761 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 4.742 1.376 0.522 0.00 0.00 +0.075 S ATOM 9 O LIG 1 4.124 2.068 -0.593 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 5.963 1.886 1.111 0.00 0.00 -0.150 OA BRANCH 8 15 ATOM 11 C LIG 1 5.924 -4.290 -1.334 0.00 0.00 +0.044 C ATOM 12 C LIG 1 5.650 -2.882 -0.893 0.00 0.00 -0.050 A ATOM 13 C LIG 1 4.616 -2.145 -1.486 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.340 -0.845 -1.060 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.083 -0.290 -0.015 0.00 0.00 +0.109 A ATOM 16 C LIG 1 6.126 -1.008 0.576 0.00 0.00 +0.029 A ATOM 17 C LIG 1 6.397 -2.307 0.144 0.00 0.00 +0.005 A ENDBRANCH 8 15 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 4.083 0.679 3.071 0.00 0.00 +0.251 C BRANCH 18 19 ATOM 19 C LIG 1 5.027 1.635 3.760 0.00 0.00 +0.324 C ATOM 20 O LIG 1 6.003 1.310 4.419 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 4.668 2.931 3.659 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 5.404 3.421 4.080 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -0.777 2.050 -0.263 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.497 3.448 -0.293 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -1.655 4.142 -0.969 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -2.947 4.048 -0.431 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.022 4.691 -1.046 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.816 5.438 -2.204 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.537 5.541 -2.748 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.461 4.897 -2.134 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 31 ATOM 31 N LIG 1 -1.508 -0.655 0.018 0.00 0.00 -0.189 N BRANCH 31 32 ATOM 32 S LIG 1 -2.666 -0.479 1.273 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.189 0.872 1.247 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -2.119 -1.032 2.498 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.978 -1.569 0.768 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -5.175 -1.043 0.275 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -6.197 -1.910 -0.112 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.030 -3.298 -0.009 0.00 0.00 -0.050 A ATOM 39 C LIG 1 -7.145 -4.226 -0.393 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -4.834 -3.809 0.515 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -3.808 -2.948 0.906 0.00 0.00 +0.029 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -1.982 -0.285 -1.348 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -2.499 -1.512 -2.066 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -2.109 -2.662 -1.940 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.477 -1.226 -2.952 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -3.729 -2.102 -3.314 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 4 31 TORSDOF 15