REMARK Name = BDB043587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.224 1.176 -0.543 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.301 1.613 1.326 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.116 2.576 1.075 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.423 0.697 0.774 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.199 -0.418 1.231 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.931 1.415 2.635 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.939 0.225 2.752 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.299 -0.872 3.418 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.011 -1.493 3.662 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.524 -0.261 1.421 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 5.352 -1.541 0.484 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.081 -1.097 -0.384 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.733 -1.145 1.650 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.103 -1.502 2.765 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.558 -2.344 0.512 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 6.876 -2.982 -0.852 0.00 0.00 +0.003 C ATOM 17 C LIG 1 5.744 -3.911 -1.303 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 9.427 -2.919 -0.579 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.194 -3.777 -0.824 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.578 2.739 3.121 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.856 3.231 2.403 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.478 4.367 3.223 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.605 3.727 0.980 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.407 0.350 -0.766 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.490 -0.426 -0.114 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.534 0.811 -1.399 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -2.577 1.916 -1.940 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.772 -0.090 -1.337 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.679 0.297 -0.143 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.013 0.372 1.222 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -3.982 -0.712 2.145 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -3.258 -0.556 3.357 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -3.181 -1.616 4.279 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -3.820 -2.829 4.035 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.555 -2.992 2.868 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.623 0.661 3.645 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.704 1.736 2.768 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.638 -1.947 1.943 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -3.389 1.590 1.566 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.409 -1.589 -1.429 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -4.522 -2.598 -1.682 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.431 -3.939 -1.185 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -5.498 -4.841 -1.437 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -5.457 -6.154 -0.934 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -4.374 -6.605 -0.185 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.313 -5.749 0.064 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -6.602 -4.427 -2.192 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -6.664 -3.140 -2.714 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.339 -4.442 -0.436 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -5.632 -2.237 -2.467 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 0.806 1.051 -1.682 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 0.471 1.879 -2.925 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 0.661 3.381 -2.693 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -0.123 4.234 -3.689 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 -1.522 4.258 -3.322 0.00 0.00 -0.323 N ATOM 56 H LIG 1 -1.984 3.351 -3.177 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 -2.362 5.296 -3.623 0.00 0.00 +0.165 C ATOM 58 N LIG 1 -1.946 6.497 -3.857 0.00 0.00 -0.151 NA BRANCH 58 59 ATOM 59 C LIG 1 -2.816 7.476 -4.126 0.00 0.00 +0.207 C ATOM 60 N LIG 1 -3.535 8.360 -4.351 0.00 0.00 -0.169 NA ENDBRANCH 58 59 BRANCH 57 61 ATOM 61 S LIG 1 -4.053 4.804 -3.641 0.00 0.00 -0.093 S ATOM 62 C LIG 1 -4.416 4.992 -1.883 0.00 0.00 +0.093 C ENDBRANCH 57 61 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25