REMARK Name = BDB050858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 -0.045 -0.599 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.897 -0.662 1.251 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.931 -1.236 2.089 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.646 -0.711 0.730 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.207 -1.311 1.401 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.229 -0.183 0.813 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.171 1.216 0.164 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.487 2.006 0.026 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.199 2.259 1.359 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.551 2.953 1.165 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.621 3.824 -0.089 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.266 4.425 -0.427 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.208 3.350 -0.688 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.000 -1.269 0.007 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.524 -2.588 0.352 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.627 -2.675 -0.044 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.535 -1.309 0.232 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.062 -2.249 -0.720 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.524 -3.058 -0.603 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.960 -1.774 1.639 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.455 -2.070 1.101 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.416 -1.411 2.008 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.688 -1.797 3.465 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.221 0.007 -0.610 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.690 -0.622 0.035 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.928 0.802 -1.468 0.00 0.00 +0.218 C ATOM 27 O LIG 1 1.399 1.558 -2.272 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.411 0.699 -1.426 0.00 0.00 +0.087 C ATOM 29 C LIG 1 4.071 -0.673 -1.483 0.00 0.00 +0.035 C ATOM 30 C LIG 1 4.202 0.196 -0.243 0.00 0.00 +0.018 C BRANCH 29 31 ATOM 31 C LIG 1 5.234 -0.925 -2.414 0.00 0.00 -0.043 A ATOM 32 C LIG 1 6.310 -1.735 -2.014 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.391 -1.988 -2.862 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.412 -1.444 -4.142 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.350 -0.655 -4.573 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.272 -0.405 -3.719 0.00 0.00 +0.004 A ENDBRANCH 29 31 BRANCH 30 37 ATOM 37 C LIG 1 5.482 0.900 0.130 0.00 0.00 +0.101 C BRANCH 37 38 ATOM 38 C LIG 1 6.386 0.077 1.041 0.00 0.00 +0.216 C ATOM 39 N LIG 1 7.567 0.674 1.454 0.00 0.00 -0.297 N ATOM 40 C LIG 1 8.025 2.011 1.064 0.00 0.00 +0.136 C ATOM 41 C LIG 1 9.545 2.139 1.209 0.00 0.00 +0.179 C ATOM 42 O LIG 1 10.017 1.880 2.538 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 9.225 0.930 3.267 0.00 0.00 +0.179 C ATOM 44 C LIG 1 8.449 -0.045 2.377 0.00 0.00 +0.136 C ATOM 45 O LIG 1 6.076 -1.059 1.402 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.795 -0.769 -1.834 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.460 -2.226 -1.871 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.286 -3.109 -1.188 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -0.818 -4.333 -1.319 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.603 -4.505 -2.261 0.00 0.00 -0.084 S ATOM 51 C LIG 1 0.608 -2.813 -2.524 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17