REMARK Name = BDB043227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.423 1.773 0.111 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.386 0.603 -1.121 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.909 1.730 -0.488 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.565 2.453 -0.202 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.689 -0.407 -1.257 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.818 0.734 -1.690 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.165 -0.456 -3.378 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.115 -0.422 -2.522 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -2.671 -1.307 -2.313 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.889 0.494 -3.617 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.293 -1.708 -3.872 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.748 -1.789 -4.164 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.368 -2.037 -4.788 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.209 -3.541 -5.050 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.198 -1.287 -6.116 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.884 1.010 -0.605 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.268 -0.177 0.247 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.553 -0.499 1.407 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.931 -1.593 2.186 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.018 -2.381 1.811 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.739 -2.068 0.661 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.369 -0.969 -0.112 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.409 1.106 1.504 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.437 0.222 1.731 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.035 -0.029 0.954 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.448 1.361 2.348 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 1.656 -0.562 2.955 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.079 0.318 4.157 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.433 1.059 4.082 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.653 0.117 4.060 0.00 0.00 +0.003 C ATOM 31 C LIG 1 5.950 0.814 3.619 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.919 2.320 3.858 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.759 2.993 3.119 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.538 2.081 2.950 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 0.449 -1.472 3.340 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 -0.588 -0.718 3.988 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.747 0.096 3.459 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -0.179 -2.279 2.192 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 0.808 -3.715 1.646 0.00 0.00 -0.149 S BRANCH 39 40 ATOM 40 C LIG 1 1.236 -3.197 -0.048 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 2.487 -2.327 -0.065 0.00 0.00 +0.223 C ATOM 42 N LIG 1 2.431 -1.245 -0.927 0.00 0.00 -0.311 N ATOM 43 H LIG 1 1.668 -1.210 -1.599 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.476 -2.538 0.634 0.00 0.00 -0.275 OA BRANCH 42 45 ATOM 45 C LIG 1 3.613 -0.446 -1.196 0.00 0.00 +0.139 C BRANCH 45 46 ATOM 46 C LIG 1 4.351 -0.909 -2.420 0.00 0.00 -0.027 A ATOM 47 C LIG 1 5.048 -2.123 -2.417 0.00 0.00 +0.025 A ATOM 48 C LIG 1 5.721 -2.505 -3.568 0.00 0.00 +0.111 A ATOM 49 N LIG 1 5.760 -1.765 -4.695 0.00 0.00 -0.263 NA ATOM 50 C LIG 1 5.092 -0.594 -4.675 0.00 0.00 +0.111 A ATOM 51 C LIG 1 4.380 -0.130 -3.578 0.00 0.00 +0.025 A ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 52 ATOM 52 C LIG 1 0.971 3.210 0.207 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 -0.006 4.207 0.743 0.00 0.00 +0.038 A ATOM 54 N LIG 1 -0.510 4.175 2.026 0.00 0.00 -0.348 N ATOM 55 H LIG 1 -0.302 3.481 2.736 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 -1.439 5.170 2.126 0.00 0.00 +0.196 A ATOM 57 N LIG 1 -1.542 5.848 1.005 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 -0.645 5.272 0.145 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21