REMARK Name = BDB015989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.073 2.197 -1.324 0.00 0.00 +0.067 A ATOM 2 C LIG 1 -0.623 1.188 -0.532 0.00 0.00 +0.133 A ATOM 3 N LIG 1 0.154 0.309 0.135 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 1.491 0.432 0.043 0.00 0.00 +0.162 A ATOM 5 N LIG 1 2.108 1.381 -0.680 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 1.309 2.240 -1.343 0.00 0.00 +0.127 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.280 5.567 -4.707 0.00 0.00 +0.075 C ATOM 8 C LIG 1 -1.913 4.691 -3.567 0.00 0.00 +0.099 A ATOM 9 S LIG 1 -0.473 3.757 -3.602 0.00 0.00 -0.051 S ATOM 10 C LIG 1 -0.896 3.169 -2.039 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.033 3.666 -1.585 0.00 0.00 -0.141 NA ATOM 12 N LIG 1 -2.619 4.547 -2.467 0.00 0.00 -0.146 NA ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 2.327 -0.539 0.777 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.735 -0.439 0.786 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.545 -1.354 1.480 0.00 0.00 -0.014 A ATOM 16 C LIG 1 3.932 -2.398 2.181 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.544 -2.523 2.190 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.754 -1.604 1.497 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 5.992 -1.211 1.454 0.00 0.00 +0.020 A ATOM 20 C LIG 1 6.856 -1.630 2.446 0.00 0.00 +0.116 A ATOM 21 N LIG 1 8.111 -1.292 2.032 0.00 0.00 -0.274 N ATOM 22 C LIG 1 9.350 -1.522 2.735 0.00 0.00 +0.172 C ATOM 23 N LIG 1 8.135 -0.676 0.837 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 6.846 -0.626 0.489 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 2 25 ATOM 25 N LIG 1 -2.024 1.007 -0.497 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -2.463 1.930 -0.423 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.551 0.051 0.490 0.00 0.00 +0.074 C ATOM 28 C LIG 1 -4.013 0.425 0.786 0.00 0.00 +0.039 C ATOM 29 C LIG 1 -4.786 -0.759 1.342 0.00 0.00 +0.111 C ATOM 30 N LIG 1 -4.803 -1.879 0.374 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -3.728 -1.886 -0.643 0.00 0.00 +0.111 C ATOM 32 C LIG 1 -2.427 -1.392 -0.025 0.00 0.00 +0.039 C BRANCH 30 33 ATOM 33 S LIG 1 -6.296 -2.546 -0.054 0.00 0.00 +0.029 S ATOM 34 O LIG 1 -7.109 -2.621 1.141 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -6.050 -3.716 -0.869 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -6.987 -1.285 -1.107 0.00 0.00 +0.215 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 6