REMARK Name = BDB007649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.635 -0.637 1.102 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -0.550 -0.424 0.237 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.499 -1.352 0.174 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.457 -2.507 0.963 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.611 -2.720 1.834 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.645 -1.787 1.908 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.662 -1.155 -0.732 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.020 0.155 -0.984 0.00 0.00 -0.309 N ATOM 9 H LIG 1 1.720 0.853 -0.315 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.277 -2.118 -1.177 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.273 0.451 -1.661 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 4.463 0.354 -0.696 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 O LIG 1 4.342 1.391 0.295 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 5.250 1.488 0.654 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 5.802 0.532 -1.441 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 N LIG 1 6.942 0.637 -0.499 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 7.231 -0.670 0.137 0.00 0.00 +0.120 C ATOM 18 C LIG 1 8.505 -0.683 0.957 0.00 0.00 -0.030 A ATOM 19 C LIG 1 9.504 0.286 0.761 0.00 0.00 -0.042 A ATOM 20 C LIG 1 10.683 0.235 1.516 0.00 0.00 +0.004 A ATOM 21 C LIG 1 10.882 -0.788 2.442 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.904 -1.762 2.626 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.276 1.409 -0.216 0.00 0.00 +0.051 C ATOM 24 C LIG 1 8.723 -1.713 1.885 0.00 0.00 +0.005 A ATOM 25 C LIG 1 8.148 1.101 -1.210 0.00 0.00 +0.089 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 -2.771 0.363 1.177 0.00 0.00 +0.119 C BRANCH 26 30 ATOM 27 N LIG 1 -6.518 0.205 -0.862 0.00 0.00 -0.300 NA ATOM 28 C LIG 1 -5.672 -1.014 -0.859 0.00 0.00 +0.100 C ATOM 29 C LIG 1 -4.204 -0.782 -0.437 0.00 0.00 +0.100 C ATOM 30 N LIG 1 -4.091 -0.234 0.931 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 -5.185 0.714 1.222 0.00 0.00 +0.100 C ATOM 32 C LIG 1 -5.899 1.269 -0.030 0.00 0.00 +0.100 C BRANCH 27 33 ATOM 33 C LIG 1 -6.777 0.680 -2.230 0.00 0.00 +0.085 C BRANCH 33 34 ATOM 34 C LIG 1 -7.883 1.744 -2.328 0.00 0.00 +0.024 C BRANCH 34 35 ATOM 35 C LIG 1 -9.279 1.223 -1.986 0.00 0.00 +0.097 C BRANCH 35 39 ATOM 36 C LIG 1 -9.308 0.361 1.695 0.00 0.00 +0.128 C ATOM 37 N LIG 1 -9.136 0.326 0.265 0.00 0.00 -0.318 N ATOM 38 H LIG 1 -8.274 -0.095 -0.085 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 -9.630 1.344 -0.517 0.00 0.00 +0.213 C ATOM 40 O LIG 1 -10.299 2.276 -0.080 0.00 0.00 -0.276 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 12