REMARK Name = BDB044730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.512 -1.565 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.956 -1.556 -1.773 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.608 -2.337 -2.312 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.359 0.421 -0.807 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.180 -1.823 -1.000 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.845 -2.493 0.354 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.653 -4.025 0.266 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.414 -4.432 -0.552 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.152 -5.806 -0.185 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.919 -6.736 0.361 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.553 -6.171 1.632 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.595 -4.641 1.671 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.106 -0.577 -0.816 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -3.149 0.198 -2.022 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.229 0.490 -2.163 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.554 -0.983 -0.469 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.583 0.170 -0.505 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.197 1.241 0.516 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.354 2.205 0.009 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -3.989 2.084 -0.934 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.559 1.232 1.687 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.837 3.275 0.835 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 C LIG 1 -4.870 4.377 1.088 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 -4.375 5.378 2.019 0.00 0.00 -0.314 N ATOM 25 H LIG 1 -4.111 5.049 2.940 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -4.742 6.701 1.904 0.00 0.00 +0.210 C ATOM 27 O LIG 1 -5.383 7.159 0.965 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -4.292 7.556 3.059 0.00 0.00 +0.109 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 -7.044 -0.339 -0.349 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -8.052 0.814 -0.422 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -7.315 -1.198 0.889 0.00 0.00 +0.008 C ENDBRANCH 17 29 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.261 -0.559 -2.321 0.00 0.00 +0.205 C BRANCH 32 33 ATOM 33 O LIG 1 2.233 -1.250 -1.542 0.00 0.00 -0.355 OA BRANCH 33 34 ATOM 34 C LIG 1 2.911 -0.395 -0.610 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 3.857 0.619 -1.312 0.00 0.00 +0.245 C ATOM 36 N LIG 1 4.242 1.756 -0.600 0.00 0.00 -0.299 N ATOM 37 C LIG 1 3.556 2.230 0.603 0.00 0.00 +0.110 C ATOM 38 C LIG 1 3.919 3.662 0.964 0.00 0.00 +0.050 C ATOM 39 C LIG 1 5.433 3.857 1.040 0.00 0.00 +0.124 C ATOM 40 C LIG 1 6.169 3.221 -0.150 0.00 0.00 +0.050 C ATOM 41 C LIG 1 5.217 2.662 -1.203 0.00 0.00 +0.110 C ATOM 42 O LIG 1 4.268 0.406 -2.455 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 O LIG 1 5.673 5.268 1.083 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 6.910 5.606 1.704 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 7.121 7.013 1.685 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 7.298 7.505 0.364 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 3.796 -1.271 0.295 0.00 0.00 +0.076 C BRANCH 47 48 ATOM 48 C LIG 1 3.057 -2.063 1.355 0.00 0.00 -0.044 A ATOM 49 C LIG 1 2.190 -1.442 2.266 0.00 0.00 +0.004 A ATOM 50 C LIG 1 1.578 -2.180 3.281 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.839 -3.542 3.411 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.702 -4.170 2.517 0.00 0.00 +0.000 A ATOM 53 C LIG 1 3.307 -3.436 1.495 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 54 ATOM 54 C LIG 1 1.177 -1.146 -3.745 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 1.512 -2.639 -3.884 0.00 0.00 +0.003 C BRANCH 55 57 ATOM 56 C LIG 1 3.294 -4.396 -4.163 0.00 0.00 +0.004 C ATOM 57 C LIG 1 3.009 -2.905 -4.061 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 24