REMARK Name = BDB044122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 -1.041 -0.572 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.286 -0.920 0.305 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.217 -1.943 0.327 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.194 -0.208 -0.133 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.225 1.017 -0.269 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.552 -0.296 0.658 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.372 0.197 -0.563 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.838 -0.805 -1.646 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.674 -1.541 -2.336 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.068 -2.067 -3.711 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.436 -0.930 -4.664 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.000 0.297 -3.948 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.747 -0.087 -2.677 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.327 -1.105 1.740 0.00 0.00 +0.144 C BRANCH 14 15 ATOM 15 O LIG 1 -5.360 -0.275 2.297 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.920 0.482 2.725 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.959 -2.413 1.248 0.00 0.00 +0.102 C BRANCH 17 19 ATOM 18 C LIG 1 -6.383 -2.832 3.609 0.00 0.00 +0.084 C ATOM 19 S LIG 1 -5.176 -3.681 2.561 0.00 0.00 -0.162 S ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 1.124 -0.085 -0.882 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.898 0.542 -1.648 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 1.877 0.501 0.122 0.00 0.00 +0.234 C ATOM 23 O LIG 1 1.841 0.127 1.294 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 2.780 1.662 -0.344 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 3.351 2.298 0.832 0.00 0.00 -0.269 N ATOM 26 H LIG 1 3.351 1.781 1.704 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 3.910 3.531 0.823 0.00 0.00 +0.401 C ATOM 28 O LIG 1 3.992 4.247 -0.163 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 4.369 3.814 2.061 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 5.048 5.066 2.334 0.00 0.00 +0.107 C ATOM 31 C LIG 1 5.409 4.997 3.826 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.120 6.265 2.110 0.00 0.00 +0.055 C ATOM 33 C LIG 1 6.342 5.183 1.522 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 3.837 1.202 -1.366 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 4.848 0.208 -0.837 0.00 0.00 -0.045 A ATOM 36 C LIG 1 4.613 -1.171 -0.932 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.542 -2.083 -0.428 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.714 -1.628 0.172 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.958 -0.260 0.270 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.032 0.654 -0.233 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 0.453 -2.155 0.401 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -0.246 -3.447 0.136 0.00 0.00 +0.061 A ATOM 43 N LIG 1 -1.606 -3.561 0.322 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 -1.893 -4.817 0.065 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -0.782 -5.514 -0.318 0.00 0.00 -0.351 N ATOM 46 H LIG 1 -0.755 -6.495 -0.559 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 0.278 -4.652 -0.281 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17