REMARK Name = BDB044124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.292 -1.668 -0.985 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.907 -0.585 -1.208 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.496 -0.173 -2.037 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.019 -1.108 -0.312 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.190 -1.169 0.897 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.141 0.048 -0.706 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -1.846 1.546 -0.454 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.001 2.376 0.142 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.585 3.857 0.226 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.684 4.723 0.835 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.109 4.206 2.205 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.523 2.740 2.142 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.431 1.867 1.527 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.312 -0.186 -1.700 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -3.014 0.421 -2.969 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -2.214 -0.002 -3.323 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.632 -1.658 -1.947 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -4.682 -2.385 -0.701 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -4.300 -3.784 -0.609 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -4.669 -1.549 0.482 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 -7.324 -3.036 -0.469 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.343 -2.337 -1.407 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -6.805 -0.914 -1.696 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.387 -1.714 -0.029 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.243 -2.327 0.775 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.140 -0.594 0.245 0.00 0.00 +0.233 C ATOM 27 O LIG 1 3.027 0.448 -0.396 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.155 -0.776 1.399 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.838 -1.998 2.192 0.00 0.00 -0.318 NA ATOM 30 H LIG 1 4.005 -2.828 1.619 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.488 -2.066 2.974 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 5.620 -0.764 0.880 0.00 0.00 +0.141 C ATOM 33 C LIG 1 5.917 -1.881 -0.122 0.00 0.00 +0.040 C BRANCH 32 34 ATOM 34 O LIG 1 6.017 0.456 0.244 0.00 0.00 -0.370 OA BRANCH 34 35 ATOM 35 C LIG 1 5.995 1.601 1.088 0.00 0.00 +0.195 C BRANCH 35 36 ATOM 36 C LIG 1 6.737 2.711 0.391 0.00 0.00 -0.022 A ATOM 37 C LIG 1 6.050 3.609 -0.439 0.00 0.00 +0.006 A ATOM 38 C LIG 1 6.735 4.633 -1.094 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.114 4.762 -0.936 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.811 3.863 -0.130 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.127 2.839 0.527 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 1.008 -3.045 -1.602 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.584 -4.067 -0.603 0.00 0.00 +0.061 A ATOM 44 N LIG 1 1.501 -4.646 0.245 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 0.802 -5.436 1.029 0.00 0.00 +0.196 A ATOM 46 N LIG 1 -0.527 -5.405 0.716 0.00 0.00 -0.351 N ATOM 47 H LIG 1 -1.266 -5.901 1.195 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -0.680 -4.550 -0.340 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18