REMARK Name = BDB064642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.144 -0.642 1.271 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.238 0.248 1.789 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.017 1.117 1.308 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.431 -1.692 1.842 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.073 -1.380 -0.111 0.00 0.00 +0.238 C ATOM 6 N LIG 1 2.781 -1.174 -0.539 0.00 0.00 -0.286 N ATOM 7 C LIG 1 1.810 -0.188 -0.047 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.793 -0.086 -1.184 0.00 0.00 +0.065 C ATOM 9 C LIG 1 0.785 -1.498 -1.770 0.00 0.00 +0.134 C ATOM 10 C LIG 1 2.248 -1.925 -1.664 0.00 0.00 +0.140 C ATOM 11 O LIG 1 4.816 -2.178 -0.691 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 0.295 -1.500 -3.099 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 0.854 -0.913 -3.639 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 4.584 -0.605 1.081 0.00 0.00 +0.241 C BRANCH 14 19 ATOM 15 C LIG 1 7.898 2.750 -0.590 0.00 0.00 +0.069 C ATOM 16 C LIG 1 6.733 2.018 -0.058 0.00 0.00 +0.080 A ATOM 17 N LIG 1 5.591 2.681 0.311 0.00 0.00 -0.135 NA ATOM 18 N LIG 1 4.717 1.787 0.752 0.00 0.00 -0.065 NA ATOM 19 N LIG 1 5.293 0.576 0.652 0.00 0.00 -0.243 N ATOM 20 C LIG 1 6.562 0.670 0.163 0.00 0.00 +0.133 A ENDBRANCH 14 19 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -0.491 0.004 3.030 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 -1.022 1.354 3.542 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -1.019 2.380 2.864 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -1.522 1.369 4.813 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -1.285 0.652 5.487 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -1.777 2.279 5.178 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 -1.610 -1.047 2.895 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -2.536 -0.843 1.716 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -3.530 0.140 1.735 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.354 0.338 0.621 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.212 -0.441 -0.537 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -3.221 -1.434 -0.541 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -2.398 -1.636 0.571 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 -5.077 -0.224 -1.710 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -5.786 -1.286 -2.295 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.607 -1.081 -3.407 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.732 0.193 -3.955 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.038 1.261 -3.392 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.218 1.053 -2.279 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 2 21 TORSDOF 9