REMARK Name = BDB004425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.880 -2.118 -1.780 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.349 -2.135 -2.124 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -3.391 -2.641 -1.255 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.146 -1.585 -2.517 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.069 -0.800 -3.460 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.606 -1.587 -2.580 0.00 0.00 +0.139 C BRANCH 6 10 ATOM 7 C LIG 1 -6.336 0.790 0.584 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -6.856 -0.477 0.299 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -6.306 -1.245 -0.732 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -5.232 -0.754 -1.488 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.711 0.516 -1.187 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -5.260 1.285 -0.157 0.00 0.00 +0.011 A BRANCH 7 15 ATOM 13 N LIG 1 -7.020 2.887 1.643 0.00 0.00 -0.285 NA ATOM 14 H LIG 1 -6.690 3.248 0.742 0.00 0.00 +0.188 HD ATOM 15 C LIG 1 -6.925 1.594 1.690 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 N LIG 1 -7.387 0.980 2.816 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.552 1.664 3.551 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -6.846 0.185 3.138 0.00 0.00 +0.144 HD ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 0.272 -1.232 -1.940 0.00 0.00 -0.303 N ATOM 20 H LIG 1 1.179 -1.681 -1.836 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.247 0.099 -1.573 0.00 0.00 +0.232 C ATOM 22 O LIG 1 -0.750 0.682 -1.151 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 1.613 0.798 -1.685 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 N LIG 1 2.179 0.953 -0.312 0.00 0.00 -0.182 NA ATOM 25 H LIG 1 1.519 1.441 0.307 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 S LIG 1 2.696 -0.460 0.464 0.00 0.00 +0.034 S ATOM 27 O LIG 1 2.644 -1.537 -0.505 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 1.932 -0.496 1.693 0.00 0.00 -0.158 OA BRANCH 26 29 ATOM 29 C LIG 1 4.406 -0.037 0.824 0.00 0.00 +0.220 C BRANCH 29 30 ATOM 30 C LIG 1 5.032 -1.156 1.612 0.00 0.00 -0.025 A ATOM 31 C LIG 1 4.930 -1.181 3.009 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.513 -2.211 3.743 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.201 -3.230 3.090 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.303 -3.222 1.703 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.720 -2.192 0.966 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 1.433 2.189 -2.310 0.00 0.00 +0.030 C BRANCH 36 37 ATOM 37 C LIG 1 2.772 2.853 -2.645 0.00 0.00 +0.007 C BRANCH 37 38 ATOM 38 C LIG 1 2.555 4.192 -3.352 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 3.860 4.866 -3.685 0.00 0.00 -0.044 A ATOM 40 C LIG 1 4.571 4.519 -4.836 0.00 0.00 +0.023 A ATOM 41 C LIG 1 5.772 5.162 -5.092 0.00 0.00 +0.111 A ATOM 42 N LIG 1 6.307 6.109 -4.291 0.00 0.00 -0.263 NA ATOM 43 C LIG 1 5.606 6.425 -3.181 0.00 0.00 +0.111 A ATOM 44 C LIG 1 4.397 5.839 -2.839 0.00 0.00 +0.023 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 45 ATOM 45 C LIG 1 -1.042 -2.626 -0.333 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -1.505 -1.596 0.701 0.00 0.00 +0.006 C BRANCH 46 47 ATOM 47 C LIG 1 -1.911 -2.229 2.047 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -2.386 -1.137 3.018 0.00 0.00 +0.018 C ATOM 49 C LIG 1 -2.703 -1.713 4.397 0.00 0.00 +0.081 C ATOM 50 N LIG 1 -1.561 -2.434 4.966 0.00 0.00 -0.316 NA ATOM 51 H LIG 1 -0.778 -1.784 5.061 0.00 0.00 +0.122 HD ATOM 52 C LIG 1 -1.151 -3.530 4.090 0.00 0.00 +0.081 C ATOM 53 C LIG 1 -0.773 -3.036 2.694 0.00 0.00 +0.018 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18