REMARK Name = BDB047984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.490 0.449 1.770 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.405 0.596 0.718 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.937 0.679 -0.598 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.583 0.636 -0.900 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.343 0.516 0.144 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.698 0.496 -0.248 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.069 0.550 -1.539 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.092 0.658 -2.442 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.218 0.712 -2.182 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.125 0.413 1.480 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.145 0.055 4.103 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.023 0.366 3.030 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.705 0.425 0.753 0.00 0.00 -0.297 N ATOM 14 H LIG 1 2.550 1.170 1.426 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.073 0.155 0.581 0.00 0.00 +0.069 A ATOM 16 C LIG 1 4.621 -0.585 -0.450 0.00 0.00 +0.139 A ATOM 17 N LIG 1 5.934 -0.905 -0.560 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 6.739 -0.481 0.424 0.00 0.00 +0.222 A ATOM 19 N LIG 1 6.319 0.201 1.491 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 5.003 0.490 1.548 0.00 0.00 +0.139 A BRANCH 18 21 ATOM 21 N LIG 1 8.068 -0.835 0.253 0.00 0.00 -0.250 N ATOM 22 H LIG 1 8.222 -1.333 -0.608 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 9.111 -0.491 1.073 0.00 0.00 +0.250 C ATOM 24 O LIG 1 9.069 0.226 2.065 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 10.436 -1.036 0.655 0.00 0.00 +0.037 A ATOM 26 C LIG 1 11.582 -0.270 0.909 0.00 0.00 +0.013 A ATOM 27 C LIG 1 12.840 -0.743 0.532 0.00 0.00 +0.001 A ATOM 28 C LIG 1 12.960 -1.986 -0.089 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.825 -2.761 -0.328 0.00 0.00 +0.001 A ATOM 30 C LIG 1 10.564 -2.292 0.047 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.730 0.624 1.073 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.683 0.999 0.069 0.00 0.00 +0.261 C BRANCH 32 33 ATOM 33 C LIG 1 -6.045 1.117 0.767 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 O LIG 1 -5.952 2.104 1.809 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -5.142 1.878 2.308 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -7.164 1.536 -0.207 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 -7.388 0.619 -1.340 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 -8.305 1.203 -2.334 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -9.736 0.680 -2.236 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -9.790 -0.834 -2.430 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -8.502 -1.520 -1.980 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -7.801 -0.720 -0.883 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11