REMARK Name = BDB044184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.250 1.386 2.486 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.069 0.608 0.958 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.562 0.795 2.229 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.889 0.146 2.938 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.506 1.003 -0.067 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.442 -0.090 0.931 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.172 -2.158 -0.346 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.547 -0.847 -0.307 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.390 -0.365 -1.183 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 2.973 -2.864 0.633 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 3.034 -2.541 -1.640 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 2.549 -4.226 -3.270 0.00 0.00 +0.048 C ATOM 13 C LIG 1 2.520 -3.868 -1.795 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 4.530 0.986 1.049 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 5.900 0.414 1.333 0.00 0.00 -0.045 A ATOM 16 C LIG 1 6.192 -0.132 2.592 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.448 -0.680 2.854 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.429 -0.674 1.864 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.156 -0.119 0.612 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.895 0.419 0.346 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.823 0.386 2.004 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.188 0.502 0.680 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -0.463 0.913 0.088 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.209 -0.542 2.712 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.071 -0.478 0.021 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -2.999 0.284 -0.948 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -4.237 0.903 -0.258 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -3.878 2.049 0.709 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -5.027 3.033 0.954 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.390 2.377 0.777 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -6.569 1.831 -0.642 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.257 1.390 -1.299 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -1.208 -1.588 -0.669 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -0.105 -1.941 0.206 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -0.433 -1.847 1.124 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -1.910 -2.936 -0.973 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -2.486 -3.457 0.236 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -1.742 -3.614 0.846 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.006 -2.959 -2.041 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -2.593 -2.455 -3.438 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -3.817 -2.468 -4.361 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.466 -3.290 -4.049 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 0.049 2.825 1.970 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 0.751 3.915 2.808 0.00 0.00 -0.015 C ATOM 45 C LIG 1 2.275 3.815 2.771 0.00 0.00 +0.007 C ATOM 46 C LIG 1 0.324 5.300 2.309 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19