REMARK Name = BDB045217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.001 1.416 -0.450 0.00 0.00 +0.062 C ATOM 2 C LIG 1 -1.576 0.478 0.607 0.00 0.00 +0.197 C ATOM 3 C LIG 1 -2.107 1.446 1.678 0.00 0.00 +0.126 C ATOM 4 N LIG 1 -1.607 2.787 1.324 0.00 0.00 -0.312 NA ATOM 5 H LIG 1 -1.288 3.282 2.156 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.487 2.564 0.400 0.00 0.00 +0.089 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.013 0.773 -1.431 0.00 0.00 +0.116 C BRANCH 7 9 ATOM 8 C LIG 1 2.206 0.796 -0.413 0.00 0.00 +0.247 C ATOM 9 N LIG 1 1.102 0.028 -0.826 0.00 0.00 -0.295 N ATOM 10 O LIG 1 2.322 1.999 -0.636 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 11 C LIG 1 5.617 -0.254 0.792 0.00 0.00 +0.163 A ATOM 12 C LIG 1 5.284 -1.014 1.935 0.00 0.00 +0.162 A ATOM 13 C LIG 1 3.941 -1.176 2.296 0.00 0.00 +0.050 A ATOM 14 C LIG 1 2.931 -0.593 1.529 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.265 0.145 0.390 0.00 0.00 +0.041 A ATOM 16 C LIG 1 4.603 0.335 0.031 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 6.340 -1.559 2.623 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 6.056 -2.229 3.843 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.957 -0.141 0.515 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.336 0.539 -0.682 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 8.857 0.468 -0.789 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 9.373 1.068 -2.092 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 9.608 3.367 -1.529 0.00 0.00 +0.193 C ATOM 24 O LIG 1 8.912 2.400 -2.306 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 8 15 BRANCH 9 25 ATOM 25 C LIG 1 1.304 -1.383 -1.247 0.00 0.00 +0.070 C ATOM 26 C LIG 1 0.106 -2.284 -0.944 0.00 0.00 +0.028 C ATOM 27 C LIG 1 1.701 -1.470 -2.725 0.00 0.00 +0.028 C ENDBRANCH 9 25 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 O LIG 1 -2.586 -0.340 0.012 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.097 -1.313 0.816 0.00 0.00 +0.403 C ATOM 30 N LIG 1 -4.011 -2.123 0.170 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -4.606 -3.230 0.893 0.00 0.00 +0.136 C ATOM 32 O LIG 1 -2.738 -1.471 1.979 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.479 -1.857 -1.191 0.00 0.00 +0.147 C BRANCH 33 34 ATOM 34 C LIG 1 -5.979 -1.676 -1.310 0.00 0.00 -0.009 A ATOM 35 C LIG 1 -6.616 -0.494 -0.878 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -8.011 -0.394 -1.020 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -8.764 -1.439 -1.560 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.133 -2.605 -1.975 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.750 -2.723 -1.853 0.00 0.00 +0.007 A BRANCH 35 40 ATOM 40 N LIG 1 -5.853 0.553 -0.349 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -5.588 1.639 -1.309 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -5.420 2.874 -0.433 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -6.433 2.628 0.670 0.00 0.00 +0.020 C ATOM 44 C LIG 1 -6.301 1.130 0.931 0.00 0.00 +0.105 C ENDBRANCH 35 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15