REMARK Name = BDB004221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.046 -0.692 0.598 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.013 -0.331 1.697 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.121 -0.563 0.645 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.530 0.724 -0.089 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.830 0.505 -0.860 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.917 0.160 0.063 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.557 -0.489 1.331 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.328 -1.376 1.136 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.094 -1.458 -0.117 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.246 0.289 -0.323 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.620 0.429 -1.669 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.960 0.548 -2.065 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.991 0.538 -1.121 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.638 0.408 0.226 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.293 0.296 0.610 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.444 0.621 -1.579 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.089 -0.774 -1.792 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.566 -0.571 -2.152 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.320 0.165 -1.189 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.721 1.292 -0.698 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.570 2.167 -0.016 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.067 3.347 0.514 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.724 3.672 0.370 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.875 2.791 -0.304 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.353 1.571 -0.818 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.866 -1.812 -0.691 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.868 -2.789 -0.873 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.611 -3.751 0.106 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.348 -3.756 1.286 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.338 -2.798 1.486 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.593 -1.833 0.507 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.932 4.175 1.165 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.433 4.928 1.519 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.243 -1.547 1.011 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 6.177 -0.511 1.328 0.00 0.00 -0.327 N ATOM 36 C LIG 1 5.539 -1.820 1.544 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.251 -1.680 2.388 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.214 -0.787 1.818 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 3.845 0.297 1.024 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.292 0.663 1.436 0.00 0.00 +0.120 C BRANCH 35 47 ATOM 41 C LIG 1 10.298 3.385 0.670 0.00 0.00 +0.068 C ATOM 42 C LIG 1 10.430 1.977 0.224 0.00 0.00 +0.068 A ATOM 43 C LIG 1 9.477 0.933 0.351 0.00 0.00 +0.024 A ATOM 44 C LIG 1 10.083 -0.179 -0.221 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.433 -1.415 -0.284 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.134 -1.494 0.248 0.00 0.00 +0.025 A ATOM 47 C LIG 1 7.467 -0.402 0.827 0.00 0.00 +0.030 A ATOM 48 N LIG 1 11.319 0.256 -0.638 0.00 0.00 -0.252 N ATOM 49 C LIG 1 8.176 0.813 0.883 0.00 0.00 +0.035 A ATOM 50 N LIG 1 11.549 1.561 -0.381 0.00 0.00 -0.175 NA BRANCH 48 51 ATOM 51 C LIG 1 12.350 -0.531 -1.297 0.00 0.00 +0.194 C ATOM 52 C LIG 1 12.470 -0.120 -2.748 0.00 0.00 +0.244 C ATOM 53 O LIG 1 11.694 -0.520 -3.616 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.501 0.724 -3.082 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.554 0.996 -4.054 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.537 1.151 -2.294 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.444 1.829 -2.768 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.495 0.768 -0.835 0.00 0.00 +0.099 C ATOM 59 C LIG 1 13.713 -0.516 -0.597 0.00 0.00 +0.045 C ENDBRANCH 48 51 ENDBRANCH 35 47 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8