REMARK Name = BDB055017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.485 2.036 1.378 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.256 2.684 1.240 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.936 1.987 1.463 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.915 0.637 1.832 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.315 -0.005 1.980 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.509 0.692 1.757 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.154 0.009 2.033 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.997 0.559 1.877 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.414 -1.311 2.349 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.589 -2.198 2.547 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.920 -1.592 2.502 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -4.740 -0.603 1.744 0.00 0.00 -0.292 NA ATOM 13 C LIG 1 -4.749 -0.924 0.293 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -6.034 -1.723 -0.007 0.00 0.00 +0.091 C ATOM 15 C LIG 1 -6.752 -1.816 1.333 0.00 0.00 +0.037 C ATOM 16 C LIG 1 -6.155 -0.682 2.146 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 N LIG 1 -6.903 -1.013 -0.971 0.00 0.00 -0.190 NA ATOM 18 H LIG 1 -7.170 -0.056 -0.727 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 S LIG 1 -6.523 -1.127 -2.605 0.00 0.00 +0.027 S ATOM 20 O LIG 1 -5.109 -1.400 -2.720 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 -7.133 0.026 -3.226 0.00 0.00 -0.158 OA ATOM 22 C LIG 1 -7.443 -2.574 -3.082 0.00 0.00 +0.214 C ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 S LIG 1 2.998 2.929 1.094 0.00 0.00 -0.048 S BRANCH 23 30 ATOM 24 C LIG 1 5.154 0.990 -1.496 0.00 0.00 +0.153 A ATOM 25 C LIG 1 4.324 1.090 -2.668 0.00 0.00 +0.105 A ATOM 26 N LIG 1 3.147 1.769 -2.565 0.00 0.00 -0.234 N ATOM 27 C LIG 1 2.507 1.752 -3.775 0.00 0.00 +0.113 A ATOM 28 C LIG 1 3.288 1.048 -4.666 0.00 0.00 +0.022 A ATOM 29 N LIG 1 2.698 2.353 -1.452 0.00 0.00 -0.139 NA ATOM 30 C LIG 1 3.490 2.209 -0.439 0.00 0.00 +0.214 A ATOM 31 C LIG 1 4.445 0.626 -3.964 0.00 0.00 +0.033 A ATOM 32 N LIG 1 4.697 1.559 -0.422 0.00 0.00 -0.203 NA BRANCH 24 33 ATOM 33 N LIG 1 6.355 0.322 -1.564 0.00 0.00 -0.281 N ATOM 34 H LIG 1 6.637 -0.037 -2.465 0.00 0.00 +0.155 HD BRANCH 33 40 ATOM 35 C LIG 1 8.816 0.171 2.770 0.00 0.00 +0.065 C ATOM 36 C LIG 1 8.319 0.082 1.381 0.00 0.00 +0.035 A ATOM 37 N LIG 1 9.046 -0.478 0.371 0.00 0.00 -0.280 N ATOM 38 H LIG 1 9.973 -0.888 0.420 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 8.418 -0.465 -0.814 0.00 0.00 -0.158 NA ATOM 40 C LIG 1 7.248 0.138 -0.573 0.00 0.00 +0.146 A ATOM 41 C LIG 1 7.142 0.492 0.793 0.00 0.00 +0.068 A ENDBRANCH 33 40 ENDBRANCH 24 33 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 9