REMARK Name = BDB054869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.813 0.618 -1.881 0.00 0.00 +0.094 A ATOM 2 N LIG 1 1.309 -0.276 -2.751 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 0.045 -0.471 -2.345 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -0.553 -1.126 -2.844 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 -0.302 0.270 -1.250 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.823 0.986 -0.922 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.872 1.999 -2.213 0.00 0.00 -0.030 A ATOM 8 C LIG 1 5.299 1.217 -3.221 0.00 0.00 +0.006 A ATOM 9 C LIG 1 3.977 0.773 -3.107 0.00 0.00 +0.010 A ATOM 10 C LIG 1 3.199 1.092 -1.984 0.00 0.00 +0.002 A ATOM 11 C LIG 1 3.783 1.867 -0.972 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.105 2.313 -1.083 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 7.304 2.457 -2.312 0.00 0.00 +0.142 C BRANCH 13 16 ATOM 14 O LIG 1 8.380 2.687 0.329 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 8.590 1.701 -0.361 0.00 0.00 +0.401 C ATOM 16 N LIG 1 8.186 1.534 -1.648 0.00 0.00 -0.277 N ATOM 17 H LIG 1 8.314 0.606 -2.027 0.00 0.00 +0.152 HD BRANCH 15 18 ATOM 18 O LIG 1 9.255 0.593 0.037 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 9.710 0.654 1.390 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 10.400 -0.648 1.708 0.00 0.00 -0.010 A ATOM 21 C LIG 1 9.646 -1.798 1.986 0.00 0.00 +0.007 A ATOM 22 C LIG 1 10.279 -3.009 2.268 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.671 -3.085 2.268 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.430 -1.952 1.983 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.798 -0.739 1.700 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 N LIG 1 -1.547 0.250 -0.653 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -1.682 0.816 0.175 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -2.557 -0.580 -1.113 0.00 0.00 +0.249 C ATOM 29 O LIG 1 -2.439 -1.378 -2.040 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.853 -0.489 -0.385 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.648 -1.637 -0.297 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -5.875 -1.602 0.377 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -6.321 -0.416 0.959 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -5.532 0.734 0.851 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -4.305 0.706 0.181 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 -7.491 -0.233 1.636 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.358 -1.353 1.843 0.00 0.00 +0.244 C BRANCH 37 38 ATOM 38 C LIG 1 -9.288 -1.607 0.640 0.00 0.00 +0.125 C BRANCH 38 39 ATOM 39 N LIG 1 -10.466 -0.726 0.601 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 -11.364 -1.062 -0.505 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -12.287 0.143 -0.568 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -11.452 1.305 -0.043 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -10.131 0.685 0.395 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 12