REMARK Name = BDB054328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.771 0.985 0.026 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.027 0.460 1.081 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.940 -0.386 0.827 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.575 -0.712 -0.484 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.334 -0.193 -1.539 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.420 0.648 -1.282 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.848 1.819 0.123 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.289 2.242 1.414 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.230 1.232 2.072 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -7.829 3.357 1.652 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -7.572 1.974 1.220 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -6.530 1.080 1.363 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.861 -0.105 0.745 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -8.056 0.112 0.230 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -8.551 1.364 0.488 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.900 -0.785 -0.554 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.438 -2.072 -0.868 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.222 -2.954 -1.616 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.482 -2.559 -2.061 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.957 -1.285 -1.758 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -10.171 -0.403 -1.010 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 0.609 -1.607 -0.760 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 1.753 -0.795 -1.348 0.00 0.00 +0.111 C ATOM 24 C LIG 1 2.632 0.158 -0.474 0.00 0.00 +0.202 C ATOM 25 N LIG 1 3.781 -0.635 -0.935 0.00 0.00 -0.257 N ATOM 26 C LIG 1 3.055 -1.592 -1.560 0.00 0.00 +0.226 C ATOM 27 O LIG 1 3.336 -2.635 -2.103 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 5.143 -0.489 -0.686 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.062 -1.437 -1.134 0.00 0.00 +0.024 A ATOM 30 C LIG 1 7.434 -1.284 -0.884 0.00 0.00 +0.006 A ATOM 31 C LIG 1 7.931 -0.176 -0.182 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.991 0.775 0.257 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.621 0.623 0.009 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 9.428 0.022 0.108 0.00 0.00 -0.013 C ATOM 35 C LIG 1 10.326 -1.110 -0.439 0.00 0.00 +0.015 C ATOM 36 C LIG 1 9.657 0.089 1.634 0.00 0.00 +0.015 C ATOM 37 C LIG 1 9.912 1.340 -0.536 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 25 28 BRANCH 24 38 ATOM 38 C LIG 1 2.416 0.200 1.074 0.00 0.00 +0.327 C ATOM 39 O LIG 1 2.076 1.156 1.761 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 2.661 -0.978 1.704 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 2.543 -0.773 2.656 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11