REMARK Name = BDB019349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -2.207 0.304 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.372 -1.930 -0.998 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.495 -0.640 -1.454 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.144 0.316 -0.751 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.852 -3.149 -1.631 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.450 -4.280 -0.678 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.321 -3.581 0.676 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.393 -2.103 1.435 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.859 -1.737 2.212 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.760 -2.232 0.214 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.367 -2.419 -0.839 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.831 -1.971 1.524 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.903 2.188 2.077 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.463 1.724 0.831 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.125 0.380 0.653 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.221 -0.527 1.717 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.659 -0.063 2.964 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.999 1.282 3.140 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.170 3.909 0.548 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.223 4.362 1.603 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.265 3.594 2.252 0.00 0.00 +0.042 A ATOM 22 S LIG 1 4.428 4.567 3.397 0.00 0.00 -0.075 S ATOM 23 C LIG 1 5.389 5.907 2.943 0.00 0.00 +0.156 A ATOM 24 N LIG 1 6.285 5.689 2.008 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.411 -5.322 -0.615 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.284 -4.927 -0.438 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.147 -0.404 -2.841 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.142 0.096 -3.924 0.00 0.00 -0.011 C ATOM 29 C LIG 1 0.952 -0.965 -4.157 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -0.897 0.294 -5.257 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.543 1.426 -3.558 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.221 0.561 -2.576 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -1.907 1.443 -2.187 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.439 0.103 -2.115 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -3.771 -1.077 -2.155 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.334 1.207 -1.580 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 -5.372 0.711 -0.570 0.00 0.00 +0.013 C BRANCH 37 38 ATOM 38 C LIG 1 -4.858 0.625 0.885 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -3.688 -0.357 1.061 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.257 -0.490 2.520 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.425 -0.864 3.424 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -5.580 0.119 3.272 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.022 0.242 1.817 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 11