REMARK Name = BDB055544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.641 0.032 -0.989 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.765 -0.265 -0.103 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.262 0.538 0.286 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.942 -1.484 0.517 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.384 -2.512 0.138 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.934 -1.446 1.709 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 -2.687 -2.607 2.714 0.00 0.00 +0.018 C ATOM 8 C LIG 1 -1.273 -2.579 3.333 0.00 0.00 +0.006 C ATOM 9 C LIG 1 -1.069 -1.413 4.299 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.124 -1.409 5.402 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.542 -1.465 4.840 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.721 -2.626 3.861 0.00 0.00 +0.006 C ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 N LIG 1 -4.299 -1.521 1.179 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.643 -2.440 0.944 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -4.938 -0.407 0.682 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -4.375 0.690 0.655 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 -6.430 -0.584 0.293 0.00 0.00 +0.166 C BRANCH 17 18 ATOM 18 N LIG 1 -6.851 0.602 -0.445 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -6.305 0.859 -1.256 0.00 0.00 +0.153 HD ATOM 20 C LIG 1 -7.369 1.687 0.197 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -7.815 1.683 1.333 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.293 2.751 -0.633 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -7.725 4.064 -0.196 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -7.450 4.983 -1.397 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -6.897 4.555 0.997 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -9.228 4.083 0.101 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -6.803 -1.878 -0.449 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -6.253 -2.045 -1.846 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -5.110 -2.817 -2.089 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.635 -2.988 -3.392 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.294 -2.389 -4.463 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.432 -1.620 -4.235 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.910 -1.451 -2.934 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 15 17 ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.561 0.591 -0.167 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 0.120 1.737 0.581 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 0.932 2.138 0.957 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.173 -0.438 0.786 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 3.247 -0.886 1.961 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.138 -1.826 1.597 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 2.459 0.088 1.385 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.743 1.284 1.409 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 4.586 -0.541 2.422 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.034 -1.473 3.539 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 6.645 0.186 1.299 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.766 0.759 2.124 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 5.559 -0.660 1.237 0.00 0.00 +0.233 C ATOM 47 O LIG 1 5.410 -1.483 0.334 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 7.724 0.170 0.292 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 8.740 -0.957 0.665 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 8.115 -2.249 0.716 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 7.256 -2.184 0.243 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 10.009 -1.073 -0.174 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 9.763 -1.373 -1.631 0.00 0.00 +0.309 C ATOM 54 O LIG 1 8.678 -1.375 -2.193 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 10.855 -1.889 -3.641 0.00 0.00 +0.280 C ATOM 56 O LIG 1 10.961 -1.600 -2.247 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 8.348 1.582 0.241 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 8.835 2.059 -1.144 0.00 0.00 -0.015 C ATOM 59 C LIG 1 7.685 2.218 -2.139 0.00 0.00 +0.007 C ATOM 60 C LIG 1 9.565 3.399 -0.993 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 -1.035 1.073 -2.063 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -2.048 0.647 -3.145 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -3.483 0.615 -2.632 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -1.682 -0.673 -3.821 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 26