REMARK Name = BDB045224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.125 0.202 0.626 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.050 -0.169 1.968 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.641 0.949 0.018 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.437 -0.157 -1.093 0.00 0.00 +0.163 A ATOM 5 C LIG 1 3.260 -1.349 -1.819 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.042 -2.028 -1.712 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.024 -1.525 -0.893 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.231 -0.348 -0.167 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.418 0.367 -0.299 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 4.316 -1.749 -2.594 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 4.115 -2.872 -3.442 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.593 0.578 -1.199 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.601 0.049 -0.330 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.871 0.877 -0.478 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.646 2.349 -0.156 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.783 4.406 0.038 0.00 0.00 +0.193 C ATOM 17 O LIG 1 7.913 3.008 -0.179 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 0.912 -0.888 2.838 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.309 -2.279 2.351 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.131 -0.037 3.190 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.268 0.337 2.619 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -2.467 -0.622 2.625 0.00 0.00 +0.062 C ATOM 23 C LIG 1 -2.710 -1.411 1.345 0.00 0.00 +0.197 C ATOM 24 C LIG 1 -3.633 -2.544 1.808 0.00 0.00 +0.126 C ATOM 25 N LIG 1 -3.550 -2.602 3.286 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -4.410 -2.199 3.661 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.422 -1.733 3.657 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 -3.316 -0.561 0.374 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.232 -1.003 -0.911 0.00 0.00 +0.403 C ATOM 30 N LIG 1 -3.668 -0.064 -1.825 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -3.655 -0.387 -3.238 0.00 0.00 +0.136 C ATOM 32 O LIG 1 -2.822 -2.120 -1.209 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.920 1.327 -1.456 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 -5.380 1.699 -1.572 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.348 1.047 -0.793 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.694 1.397 -0.893 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.089 2.406 -1.770 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.138 3.066 -2.546 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.790 2.716 -2.447 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14