REMARK Name = BDB059514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.020 -1.337 0.401 0.00 0.00 +0.074 A ATOM 2 S LIG 1 -2.223 -2.049 1.402 0.00 0.00 -0.088 S ATOM 3 C LIG 1 -3.479 -1.350 0.505 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -4.920 -1.538 0.850 0.00 0.00 +0.062 C ATOM 5 C LIG 1 -5.780 -1.163 -0.366 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -5.334 0.101 -0.987 0.00 0.00 -0.293 N ATOM 7 C LIG 1 -3.959 0.118 -1.502 0.00 0.00 +0.144 C ATOM 8 C LIG 1 -6.215 0.997 -1.591 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -5.904 1.719 -2.535 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.033 -0.585 -0.552 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -1.602 -0.586 -0.610 0.00 0.00 +0.026 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -7.590 1.124 -1.054 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.805 1.318 0.317 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -9.107 1.475 0.802 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -10.186 1.454 -0.094 0.00 0.00 +0.126 A ATOM 16 C LIG 1 -9.972 1.283 -1.469 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -8.668 1.127 -1.948 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 N LIG 1 -11.555 1.619 0.414 0.00 0.00 +0.056 N ATOM 19 O LIG 1 -11.702 1.762 1.636 0.00 0.00 -0.126 OA ATOM 20 O LIG 1 -12.481 1.597 -0.409 0.00 0.00 -0.126 OA ENDBRANCH 15 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 21 O LIG 1 0.786 -2.438 1.494 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 0.386 -1.591 0.696 0.00 0.00 +0.251 C ATOM 23 N LIG 1 1.278 -0.787 0.013 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.935 0.070 -0.403 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 2.694 -0.790 0.344 0.00 0.00 +0.137 C BRANCH 25 26 ATOM 26 C LIG 1 3.502 -0.076 -0.743 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 O LIG 1 3.073 1.298 -0.805 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 3.613 1.748 -0.121 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 5.028 -0.118 -0.514 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 5.421 0.750 0.620 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 6.588 1.595 0.288 0.00 0.00 +0.120 C ATOM 32 C LIG 1 7.910 0.864 0.242 0.00 0.00 -0.030 A ATOM 33 C LIG 1 8.107 -0.311 0.987 0.00 0.00 -0.042 A ATOM 34 C LIG 1 9.355 -0.949 0.964 0.00 0.00 +0.004 A ATOM 35 C LIG 1 10.406 -0.413 0.221 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.219 0.761 -0.505 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.968 -0.921 1.764 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.979 1.399 -0.492 0.00 0.00 +0.005 A ATOM 39 C LIG 1 5.731 -0.009 1.849 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 TORSDOF 8