REMARK Name = BDB059890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.574 2.315 1.943 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -4.041 2.858 0.775 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -3.750 2.088 -0.450 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.344 2.398 -1.007 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -2.180 3.905 -1.285 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.180 4.784 -0.526 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -3.513 4.219 0.848 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -4.526 2.888 3.029 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -6.451 -1.538 1.841 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -6.867 -0.532 0.964 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -6.262 0.731 0.990 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.226 0.989 1.890 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -4.826 0.004 2.795 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.431 -1.256 2.762 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -7.998 -3.343 1.060 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -6.994 -2.841 1.864 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -6.592 -3.465 2.549 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -8.619 -2.744 0.192 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.195 -5.455 0.653 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -8.285 -4.775 1.363 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -1.349 1.946 -0.034 0.00 0.00 -0.319 N ATOM 22 H LIG 1 -1.512 2.216 0.931 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.084 1.686 -0.421 0.00 0.00 +0.159 A ATOM 24 S LIG 1 1.160 1.525 0.759 0.00 0.00 -0.055 S ATOM 25 C LIG 1 2.305 1.233 -0.483 0.00 0.00 +0.037 A ATOM 26 C LIG 1 1.669 1.287 -1.704 0.00 0.00 +0.126 A ATOM 27 N LIG 1 0.314 1.546 -1.664 0.00 0.00 -0.233 NA BRANCH 25 28 ATOM 28 C LIG 1 3.743 0.993 -0.185 0.00 0.00 +0.204 C BRANCH 28 29 ATOM 29 O LIG 1 3.878 -0.234 0.531 0.00 0.00 -0.365 OA BRANCH 29 30 ATOM 30 C LIG 1 3.848 -1.407 -0.292 0.00 0.00 +0.256 C BRANCH 30 31 ATOM 31 C LIG 1 5.108 -1.531 -1.075 0.00 0.00 +0.222 A ATOM 32 O LIG 1 6.287 -1.361 -0.397 0.00 0.00 -0.442 OA ATOM 33 C LIG 1 7.257 -1.511 -1.353 0.00 0.00 +0.131 A ATOM 34 C LIG 1 6.615 -1.772 -2.545 0.00 0.00 +0.156 A ATOM 35 N LIG 1 5.255 -1.769 -2.366 0.00 0.00 -0.220 NA BRANCH 33 36 ATOM 36 C LIG 1 8.683 -1.374 -0.905 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.996 -2.435 0.165 0.00 0.00 +0.019 C ATOM 38 C LIG 1 8.906 0.030 -0.314 0.00 0.00 +0.019 C ATOM 39 C LIG 1 9.650 -1.568 -2.087 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10