REMARK Name = BDB022732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.645 1.360 -1.518 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.408 0.702 -1.471 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.794 1.393 -1.704 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.747 2.766 -1.967 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.479 3.427 -2.014 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.669 2.727 -1.792 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.119 0.999 -1.284 0.00 0.00 +0.220 C ATOM 8 N LIG 1 2.796 0.580 -1.280 0.00 0.00 -0.285 N ATOM 9 H LIG 1 2.630 -0.403 -1.104 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.512 2.141 -1.485 0.00 0.00 -0.275 OA BRANCH 7 15 ATOM 11 C LIG 1 8.539 -0.634 1.620 0.00 0.00 +0.239 C ATOM 12 N LIG 1 7.441 -0.337 0.831 0.00 0.00 -0.298 N ATOM 13 C LIG 1 6.134 0.087 1.339 0.00 0.00 +0.109 C ATOM 14 C LIG 1 4.995 -0.521 0.524 0.00 0.00 +0.032 C ATOM 15 C LIG 1 5.086 -0.148 -0.967 0.00 0.00 +0.078 C ATOM 16 C LIG 1 6.524 0.185 -1.399 0.00 0.00 +0.032 C ATOM 17 C LIG 1 7.544 -0.611 -0.599 0.00 0.00 +0.109 C ATOM 18 O LIG 1 9.527 -1.239 1.207 0.00 0.00 -0.271 OA BRANCH 11 20 ATOM 19 C LIG 1 8.336 1.047 3.421 0.00 0.00 +0.013 C ATOM 20 C LIG 1 8.513 -0.227 3.046 0.00 0.00 +0.060 C ENDBRANCH 11 20 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -2.118 0.669 -1.623 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 N LIG 1 -2.527 0.593 -0.237 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.099 1.285 0.370 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.760 0.173 0.215 0.00 0.00 +0.223 A ATOM 25 N LIG 1 -4.643 -0.615 -0.553 0.00 0.00 -0.183 N ATOM 26 C LIG 1 -5.857 -0.999 -0.044 0.00 0.00 +0.168 A ATOM 27 C LIG 1 -6.470 -1.741 -1.036 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.530 -1.733 -2.098 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -6.219 -0.626 1.210 0.00 0.00 -0.175 NA ATOM 30 C LIG 1 -5.365 0.098 1.867 0.00 0.00 +0.323 A ATOM 31 N LIG 1 -4.418 -1.048 -1.813 0.00 0.00 -0.170 NA ATOM 32 N LIG 1 -4.133 0.522 1.418 0.00 0.00 -0.161 NA BRANCH 27 33 ATOM 33 C LIG 1 -7.812 -2.409 -1.020 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -7.898 -3.498 0.051 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -8.952 -1.401 -0.859 0.00 0.00 +0.012 C ENDBRANCH 27 33 BRANCH 30 36 ATOM 36 O LIG 1 -5.695 0.493 3.123 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 -4.757 1.285 3.858 0.00 0.00 +0.280 C ENDBRANCH 30 36 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 8