REMARK Name = BDB043348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.924 -0.060 -1.007 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.467 -0.690 -1.655 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.708 -0.216 0.344 0.00 0.00 +0.230 C ATOM 4 O LIG 1 -1.191 0.533 1.191 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.272 -1.355 0.714 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 1.524 -0.747 1.215 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 1.260 -0.030 1.895 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 2.342 -0.134 0.136 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 3.695 -0.882 0.014 0.00 0.00 +0.233 C ATOM 10 N LIG 1 4.684 -0.713 0.984 0.00 0.00 -0.300 N ATOM 11 C LIG 1 4.383 -0.487 2.395 0.00 0.00 +0.110 C ATOM 12 C LIG 1 5.497 0.282 3.087 0.00 0.00 +0.050 C ATOM 13 C LIG 1 6.851 -0.402 2.899 0.00 0.00 +0.124 C ATOM 14 C LIG 1 7.121 -0.607 1.407 0.00 0.00 +0.050 C ATOM 15 C LIG 1 5.976 -1.346 0.726 0.00 0.00 +0.110 C ATOM 16 O LIG 1 3.882 -1.596 -0.979 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 7.817 0.456 3.514 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 9.069 -0.164 3.784 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 9.930 -0.210 2.654 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 10.277 1.094 2.203 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 2.494 1.399 0.282 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 3.395 2.076 -0.730 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.324 3.033 -0.295 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.160 3.682 -1.205 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.076 3.385 -2.563 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.146 2.451 -3.011 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.305 1.804 -2.103 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -0.362 -2.211 1.824 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 0.470 -3.427 2.252 0.00 0.00 +0.002 C BRANCH 29 30 ATOM 30 C LIG 1 0.579 -4.493 1.160 0.00 0.00 -0.003 C ATOM 31 C LIG 1 1.277 -5.743 1.674 0.00 0.00 +0.004 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.691 1.067 -1.558 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -1.016 1.569 -2.860 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -1.054 0.632 -4.092 0.00 0.00 -0.009 C ATOM 35 C LIG 1 0.262 0.774 -4.889 0.00 0.00 +0.003 C ATOM 36 C LIG 1 0.107 0.320 -6.336 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -0.907 1.184 -7.086 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.974 1.790 -6.176 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.286 0.881 -4.991 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.201 0.734 -1.694 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -3.350 -0.520 -2.364 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -2.895 -1.182 -1.815 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -3.924 0.672 -0.336 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -5.468 0.702 -0.437 0.00 0.00 +0.080 C BRANCH 44 47 ATOM 45 N LIG 1 -5.644 0.371 2.004 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -4.960 -0.362 1.881 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -6.085 1.087 0.914 0.00 0.00 +0.216 C ATOM 48 O LIG 1 -6.947 1.957 0.995 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 -6.191 0.570 3.331 0.00 0.00 +0.104 C BRANCH 49 50 ATOM 50 C LIG 1 -7.466 -0.248 3.533 0.00 0.00 +0.018 C BRANCH 50 52 ATOM 51 C LIG 1 -8.510 1.184 5.363 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -7.992 -0.191 4.968 0.00 0.00 -0.002 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 44 47 BRANCH 44 53 ATOM 53 C LIG 1 -6.135 -0.554 -1.060 0.00 0.00 -0.005 C ATOM 54 C LIG 1 -5.837 -1.872 -0.343 0.00 0.00 +0.008 C ATOM 55 C LIG 1 -7.654 -0.377 -1.194 0.00 0.00 +0.008 C ENDBRANCH 44 53 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 1 32 TORSDOF 24