REMARK Name = BDB050863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 -1.484 -1.439 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.493 -0.639 -0.469 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.771 -0.371 -0.909 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.030 -0.589 -1.866 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.078 -0.271 0.629 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.683 0.492 -0.158 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.292 1.973 -0.405 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.143 2.789 0.897 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.584 4.186 0.600 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.288 4.974 1.879 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.131 4.539 3.076 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.517 4.080 2.649 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.467 2.899 1.676 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.149 0.215 -0.575 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.241 0.064 -2.009 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.093 0.945 -2.397 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.792 -1.023 0.101 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.158 -1.058 -0.334 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.121 -1.023 -1.310 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.128 -2.370 -0.232 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.695 -3.625 0.470 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.111 -3.992 0.032 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.614 -3.525 1.994 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.755 -1.271 -1.077 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.998 -1.528 -0.127 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.429 -0.197 -1.609 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.046 0.448 -2.577 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.662 0.184 -0.879 0.00 0.00 +0.109 C ATOM 29 C LIG 1 4.054 1.643 -0.866 0.00 0.00 +0.151 C ATOM 30 C LIG 1 4.893 0.654 -1.637 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 6.274 0.203 -1.222 0.00 0.00 -0.042 A ATOM 32 C LIG 1 7.358 1.097 -1.224 0.00 0.00 +0.004 A ATOM 33 C LIG 1 8.645 0.687 -0.866 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.880 -0.637 -0.510 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.830 -1.549 -0.519 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.545 -1.132 -0.878 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.624 2.223 0.747 0.00 0.00 -0.025 S ATOM 38 O LIG 1 4.898 1.078 1.591 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 5.637 3.222 0.465 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 3.202 3.090 1.423 0.00 0.00 +0.125 C ATOM 41 C LIG 1 1.976 2.191 1.511 0.00 0.00 +0.031 C ATOM 42 C LIG 1 3.545 3.668 2.793 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 -0.045 -2.959 -1.325 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 0.638 -3.830 -2.383 0.00 0.00 +0.002 C BRANCH 44 46 ATOM 45 C LIG 1 -1.203 -5.592 -2.553 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.267 -5.311 -2.276 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18