REMARK Name = BDB025557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.373 1.763 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -2.554 2.129 0.781 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.904 1.675 -0.454 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.816 2.940 -1.308 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.642 4.046 -0.271 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.544 3.581 0.872 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.730 1.922 2.711 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.493 1.110 -0.199 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.083 0.514 -1.289 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.468 0.310 -2.121 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.086 1.205 0.878 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.409 -0.107 -1.231 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.466 -1.112 -2.391 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.721 -1.038 -3.366 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.397 -2.103 -2.300 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.091 -2.143 -1.563 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.472 -2.757 -3.069 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.515 0.953 -1.360 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.887 0.452 -0.978 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.232 0.295 0.369 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.497 -0.181 0.724 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.447 -0.517 -0.254 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.091 -0.354 -1.601 0.00 0.00 +0.009 A ATOM 24 C LIG 1 4.830 0.129 -1.961 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.778 -1.020 0.120 0.00 0.00 -0.018 A ATOM 26 C LIG 1 8.252 -2.247 -0.371 0.00 0.00 +0.008 A ATOM 27 C LIG 1 9.517 -2.723 -0.019 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.332 -1.978 0.828 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.882 -0.759 1.326 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.615 -0.286 0.975 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -2.046 5.297 -0.798 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.410 5.547 -1.490 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.130 -0.154 1.641 0.00 0.00 +0.197 C BRANCH 33 37 ATOM 34 C LIG 1 -5.806 -0.948 -0.663 0.00 0.00 +0.192 A ATOM 35 C LIG 1 -5.456 -0.325 0.529 0.00 0.00 +0.071 A ATOM 36 C LIG 1 -6.259 0.478 1.481 0.00 0.00 +0.068 C ATOM 37 N LIG 1 -4.112 -0.587 0.653 0.00 0.00 -0.236 N ATOM 38 N LIG 1 -3.676 -1.351 -0.369 0.00 0.00 -0.064 NA ATOM 39 N LIG 1 -4.694 -1.566 -1.182 0.00 0.00 -0.123 NA BRANCH 34 40 ATOM 40 C LIG 1 -7.105 -0.979 -1.325 0.00 0.00 +0.361 C ATOM 41 O LIG 1 -8.108 -0.424 -0.889 0.00 0.00 -0.243 OA BRANCH 40 43 ATOM 42 C LIG 1 -8.326 -1.742 -3.181 0.00 0.00 +0.280 C ATOM 43 O LIG 1 -7.076 -1.688 -2.494 0.00 0.00 -0.463 OA ENDBRANCH 40 43 ENDBRANCH 34 40 ENDBRANCH 33 37 BRANCH 33 44 ATOM 44 C LIG 1 -3.281 -0.871 3.012 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -2.079 -0.564 3.915 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.402 -2.393 2.867 0.00 0.00 +0.010 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 12