REMARK Name = BDB043396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.495 0.480 -0.090 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.676 -0.585 0.758 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.119 -0.786 1.363 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.400 0.947 -0.776 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.904 -1.380 0.875 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.552 -2.729 1.537 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.474 -3.566 0.804 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.929 -4.058 -0.586 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.425 -5.499 -0.563 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.340 -6.467 -0.092 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.627 -5.850 0.919 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.034 -4.732 1.715 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.010 -0.578 1.638 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -3.553 0.448 0.795 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.824 0.810 0.246 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.191 -1.408 2.190 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -5.036 -2.127 1.107 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -5.768 -1.148 0.308 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -5.216 -0.602 -0.345 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -6.823 -0.415 0.766 0.00 0.00 +0.400 C ATOM 21 O LIG 1 -7.470 -0.628 1.779 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.037 0.614 -0.091 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.108 1.487 0.284 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -8.141 2.675 -0.673 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -8.389 2.236 -2.122 0.00 0.00 +0.087 C BRANCH 25 26 ATOM 26 N LIG 1 -8.605 3.372 -3.039 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 -7.397 4.185 -3.200 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -9.042 2.877 -4.348 0.00 0.00 +0.104 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 -5.948 -3.257 1.677 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.142 -4.387 2.332 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -6.826 -3.878 0.579 0.00 0.00 +0.009 C ENDBRANCH 17 29 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 0.951 1.007 -0.127 0.00 0.00 +0.205 C BRANCH 32 33 ATOM 33 O LIG 1 1.638 0.565 1.053 0.00 0.00 -0.355 OA BRANCH 33 34 ATOM 34 C LIG 1 2.869 1.256 1.324 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 4.080 0.460 0.778 0.00 0.00 +0.245 C ATOM 36 N LIG 1 5.090 1.134 0.098 0.00 0.00 -0.299 N ATOM 37 C LIG 1 6.298 0.384 -0.249 0.00 0.00 +0.110 C ATOM 38 C LIG 1 7.526 1.279 -0.237 0.00 0.00 +0.050 C ATOM 39 C LIG 1 7.403 2.407 -1.264 0.00 0.00 +0.124 C ATOM 40 C LIG 1 5.951 2.856 -1.470 0.00 0.00 +0.050 C ATOM 41 C LIG 1 5.075 2.556 -0.256 0.00 0.00 +0.110 C ATOM 42 O LIG 1 4.143 -0.762 0.959 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 O LIG 1 8.198 3.500 -0.789 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 8.747 4.290 -1.840 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 9.778 3.607 -2.545 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 10.931 3.417 -1.736 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 3.005 1.338 2.855 0.00 0.00 +0.076 C BRANCH 47 48 ATOM 48 C LIG 1 4.054 2.325 3.305 0.00 0.00 -0.044 A ATOM 49 C LIG 1 3.748 3.689 3.407 0.00 0.00 +0.004 A ATOM 50 C LIG 1 4.730 4.606 3.786 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.023 4.169 4.065 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.337 2.815 3.969 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.357 1.896 3.592 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 1.628 0.551 -1.428 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 1.753 -0.972 -1.563 0.00 0.00 +0.003 C BRANCH 55 57 ATOM 56 C LIG 1 2.185 -0.979 -4.079 0.00 0.00 +0.004 C ATOM 57 C LIG 1 2.678 -1.403 -2.704 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 26