REMARK Name = BDB002398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.460 1.997 0.099 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.618 -0.158 0.541 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.051 0.736 -0.335 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.084 0.568 -1.338 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.661 0.045 1.754 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.221 -1.415 -0.124 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -3.012 -3.755 0.723 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -3.370 -2.439 0.896 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.711 -2.171 1.817 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.574 -4.197 -0.336 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.150 -4.598 2.012 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -3.012 -6.093 1.738 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -5.612 -4.633 2.108 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.375 -4.232 2.771 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -4.337 -4.693 3.680 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.544 -1.083 -0.853 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.672 -0.688 0.105 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.999 -2.243 -1.743 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.377 2.934 -1.118 0.00 0.00 +0.249 C ATOM 20 N LIG 1 -0.906 4.205 -0.837 0.00 0.00 -0.235 N ATOM 21 H LIG 1 -0.907 4.573 0.109 0.00 0.00 +0.173 HD ATOM 22 O LIG 1 -1.711 2.580 -2.252 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 N LIG 1 -0.972 5.152 -1.888 0.00 0.00 -0.264 N ATOM 24 H LIG 1 -1.359 4.702 -2.728 0.00 0.00 +0.170 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.732 6.292 -1.526 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -1.328 7.120 -0.469 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -2.080 8.242 -0.115 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.245 8.548 -0.815 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.652 7.739 -1.875 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.896 6.620 -2.231 0.00 0.00 +0.024 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -0.099 1.796 0.786 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 0.965 1.152 -0.114 0.00 0.00 +0.004 C BRANCH 32 33 ATOM 33 C LIG 1 2.274 0.943 0.650 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 3.356 0.348 -0.244 0.00 0.00 +0.107 C BRANCH 34 35 ATOM 35 N LIG 1 4.578 0.134 0.497 0.00 0.00 -0.281 N ATOM 36 H LIG 1 4.558 -0.399 1.356 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 5.807 0.205 -0.088 0.00 0.00 +0.401 C ATOM 38 O LIG 1 6.030 0.610 -1.218 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 6.730 -0.250 0.788 0.00 0.00 -0.446 OA BRANCH 39 40 ATOM 40 C LIG 1 8.083 -0.262 0.316 0.00 0.00 +0.269 C BRANCH 40 41 ATOM 41 C LIG 1 8.466 -1.671 -0.058 0.00 0.00 -0.010 A ATOM 42 C LIG 1 9.030 -2.534 0.892 0.00 0.00 +0.007 A ATOM 43 C LIG 1 9.368 -3.843 0.543 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.137 -4.304 -0.752 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.564 -3.458 -1.699 0.00 0.00 +0.000 A ATOM 46 C LIG 1 8.227 -2.148 -1.354 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17