REMARK Name = BDB045272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.431 -1.451 2.486 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.865 -2.514 1.685 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.355 -1.488 3.712 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 1.749 1.142 0.857 0.00 0.00 +0.163 A ATOM 5 C LIG 1 0.836 2.214 0.727 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -0.475 2.075 1.204 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.897 0.871 1.770 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.005 -0.195 1.848 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.320 -0.062 1.419 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 1.323 3.348 0.121 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 0.408 4.409 -0.113 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.017 1.373 0.389 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.066 0.473 0.735 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 4.559 0.604 2.181 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 5.018 2.017 2.529 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 4.232 4.184 3.028 0.00 0.00 +0.193 C ATOM 17 O LIG 1 3.889 2.816 2.871 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -1.172 -3.812 2.324 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -2.251 -3.725 3.408 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.093 -4.490 2.856 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.867 -2.477 0.210 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -2.205 -2.058 -0.414 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -2.165 -2.078 -1.954 0.00 0.00 +0.074 C ATOM 24 C LIG 1 -3.637 -2.282 -2.371 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -4.357 -2.680 -1.156 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.986 -3.461 -1.335 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -3.352 -3.026 -0.149 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -1.337 -1.035 -2.560 0.00 0.00 -0.305 NA ATOM 29 H LIG 1 -0.861 -1.418 -3.378 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -1.990 0.208 -2.999 0.00 0.00 +0.081 C ATOM 31 C LIG 1 -2.683 0.995 -1.883 0.00 0.00 +0.029 C BRANCH 30 32 ATOM 32 C LIG 1 -0.957 1.108 -3.672 0.00 0.00 -0.031 A ATOM 33 C LIG 1 0.228 1.470 -3.011 0.00 0.00 +0.005 A ATOM 34 C LIG 1 1.161 2.312 -3.619 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.927 2.796 -4.903 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.242 2.443 -5.576 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.180 1.606 -4.965 0.00 0.00 +0.005 A ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13