REMARK Name = BDB055233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.812 1.398 1.030 0.00 0.00 +0.077 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.109 2.007 -0.190 0.00 0.00 +0.216 C ATOM 3 N LIG 1 0.926 1.263 -0.707 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.170 0.364 -0.286 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.340 3.151 -0.571 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 1.727 1.710 -1.832 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.540 0.773 -3.066 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 2.300 1.255 -4.188 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 2.014 2.173 -4.343 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 1.803 -0.741 -2.892 0.00 0.00 +0.073 C BRANCH 10 11 ATOM 11 C LIG 1 3.146 -1.149 -2.324 0.00 0.00 +0.010 C ATOM 12 C LIG 1 4.261 -1.146 -3.077 0.00 0.00 +0.017 C BRANCH 11 13 ATOM 13 C LIG 1 3.136 -1.517 -0.868 0.00 0.00 +0.240 C ATOM 14 N LIG 1 4.165 -2.313 -0.437 0.00 0.00 -0.311 N ATOM 15 H LIG 1 4.844 -2.673 -1.093 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.225 -1.130 -0.136 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 4.326 -2.643 0.963 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 3.462 -3.833 1.404 0.00 0.00 -0.000 C ATOM 19 C LIG 1 3.563 -4.004 2.921 0.00 0.00 +0.009 C ATOM 20 C LIG 1 3.883 -5.125 0.702 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.201 1.994 -1.459 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 3.413 3.140 -0.443 0.00 0.00 -0.009 C ATOM 23 C LIG 1 3.317 2.665 1.014 0.00 0.00 +0.003 C ATOM 24 C LIG 1 3.455 3.816 2.013 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.256 5.002 1.481 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.349 4.557 0.522 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.802 3.776 -0.677 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.229 -0.078 0.890 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.179 -0.386 -0.283 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -1.398 -0.646 -1.451 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.026 -0.938 -2.139 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.148 -1.572 0.021 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 -3.981 -1.922 -1.138 0.00 0.00 -0.275 N ATOM 34 H LIG 1 -3.610 -2.618 -1.779 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -4.963 -1.187 -1.718 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.450 -1.546 -2.783 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.296 -0.081 -1.011 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.265 0.856 -1.559 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -6.407 1.950 -0.490 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -5.739 1.497 -2.856 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.641 0.207 -1.769 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.499 -2.850 0.618 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -1.778 -3.782 -0.335 0.00 0.00 -0.046 A ATOM 44 C LIG 1 -0.439 -3.574 -0.682 0.00 0.00 +0.004 A ATOM 45 C LIG 1 0.221 -4.458 -1.541 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.454 -5.561 -2.062 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.791 -5.776 -1.729 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.447 -4.892 -0.870 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -2.015 2.270 1.492 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 -1.807 2.873 2.884 0.00 0.00 +0.005 C BRANCH 50 51 ATOM 51 C LIG 1 -1.949 1.847 4.009 0.00 0.00 +0.026 C BRANCH 51 53 ATOM 52 C LIG 1 -2.798 2.785 6.172 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -1.776 2.495 5.353 0.00 0.00 -0.034 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 24