REMARK Name = BDB019428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.322 -0.992 2.217 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.940 -1.045 2.283 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.035 0.006 1.978 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.293 -0.433 2.731 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.204 -1.956 2.697 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.292 -2.203 2.874 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.993 -1.910 2.694 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.333 0.128 0.470 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.154 1.187 0.141 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.636 1.688 0.875 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.133 -0.639 -0.369 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.657 1.363 -1.204 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.049 0.799 -1.322 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.241 -0.580 -1.488 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.530 -1.114 -1.563 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.650 -0.280 -1.472 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.460 1.098 -1.305 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.171 1.633 -1.225 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.001 -0.827 -1.566 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.980 -0.634 -2.531 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.867 0.188 -3.765 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.176 -1.297 -2.292 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.086 -1.979 -1.173 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.595 -1.874 -0.340 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.989 -2.507 3.739 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.848 -3.470 3.736 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.971 0.223 1.479 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 -4.339 0.641 2.101 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -5.468 -0.377 1.888 0.00 0.00 +0.009 C BRANCH 28 31 ATOM 30 C LIG 1 -5.399 1.678 4.196 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -4.170 1.011 3.592 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.045 -0.126 0.045 0.00 0.00 -0.299 NA ATOM 33 H LIG 1 -2.144 -0.508 -0.266 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.471 0.933 -0.873 0.00 0.00 +0.081 C ATOM 35 C LIG 1 -2.518 2.135 -0.917 0.00 0.00 +0.029 C BRANCH 34 36 ATOM 36 C LIG 1 -3.662 0.358 -2.272 0.00 0.00 -0.031 A ATOM 37 C LIG 1 -4.944 0.321 -2.844 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.139 -0.191 -4.129 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.057 -0.679 -4.858 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.780 -0.662 -4.302 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.584 -0.149 -3.018 0.00 0.00 +0.005 A ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 11