REMARK Name = BDB002598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 -1.308 1.813 0.00 0.00 +0.190 A ATOM 2 N LIG 1 0.595 -0.189 1.500 0.00 0.00 -0.199 N ATOM 3 C LIG 1 0.321 1.081 2.019 0.00 0.00 +0.286 A ATOM 4 O LIG 1 0.878 2.112 1.646 0.00 0.00 -0.265 OA ATOM 5 C LIG 1 -0.745 1.032 2.980 0.00 0.00 +0.104 A ATOM 6 C LIG 1 -1.439 -0.110 3.265 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -2.448 0.077 4.236 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.486 1.391 4.662 0.00 0.00 +0.048 A ATOM 9 S LIG 1 -1.308 2.363 3.869 0.00 0.00 -0.090 S ATOM 10 N LIG 1 -1.188 -1.336 2.640 0.00 0.00 -0.221 NA ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 1.607 -0.267 0.516 0.00 0.00 -0.214 N ATOM 12 H LIG 1 1.286 -0.410 -0.442 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 2.894 -0.531 0.933 0.00 0.00 +0.262 C ATOM 14 O LIG 1 3.211 -0.628 2.115 0.00 0.00 -0.268 OA BRANCH 13 15 ATOM 15 C LIG 1 3.902 -0.749 -0.142 0.00 0.00 +0.038 A ATOM 16 C LIG 1 5.067 -1.459 0.179 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.041 -1.694 -0.793 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.860 -1.214 -2.090 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.710 -0.495 -2.414 0.00 0.00 +0.001 A ATOM 20 C LIG 1 3.732 -0.257 -1.444 0.00 0.00 +0.013 A ENDBRANCH 13 15 ENDBRANCH 2 11 BRANCH 1 21 ATOM 21 S LIG 1 0.168 -2.811 0.961 0.00 0.00 -0.077 S BRANCH 21 22 ATOM 22 C LIG 1 -1.164 -2.711 -0.276 0.00 0.00 +0.173 C BRANCH 22 25 ATOM 23 N LIG 1 -2.244 -0.575 -0.750 0.00 0.00 -0.312 N ATOM 24 H LIG 1 -3.069 -0.995 -0.337 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.127 -1.355 -0.965 0.00 0.00 +0.224 C ATOM 26 O LIG 1 -0.137 -0.952 -1.575 0.00 0.00 -0.275 OA BRANCH 23 27 ATOM 27 C LIG 1 -2.375 0.770 -1.306 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -2.897 0.689 -2.740 0.00 0.00 +0.028 C BRANCH 27 30 ATOM 29 C LIG 1 -3.317 3.084 -0.765 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -3.281 1.609 -0.393 0.00 0.00 +0.018 C ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7