REMARK Name = BDB020364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.043 -0.502 0.811 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.654 -0.716 -0.605 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.882 -2.034 -0.761 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -1.776 -2.120 0.215 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.582 -1.438 -0.068 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -0.500 -0.651 -1.014 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -2.249 -2.054 1.607 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -3.714 -1.571 1.766 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.621 2.198 0.415 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -6.264 2.244 1.108 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -6.288 1.590 2.490 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -5.446 0.446 2.357 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -4.928 0.497 1.107 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -5.303 1.451 0.319 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.755 2.450 3.618 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -4.484 3.048 3.543 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.003 3.840 4.588 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.779 4.030 5.729 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.036 3.436 5.824 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.521 2.650 4.776 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -2.559 -2.438 -2.215 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.952 -1.483 -2.990 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.430 -0.770 -2.477 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.789 -3.578 -2.623 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.479 -1.776 -4.322 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.554 -1.429 -5.302 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -2.634 0.139 -5.983 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -4.022 -0.258 -6.899 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -4.400 -1.570 -6.722 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.551 -2.247 -5.801 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.654 -1.870 0.773 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 1.421 -0.728 1.331 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 0.843 -0.160 2.537 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 2.002 0.235 0.379 0.00 0.00 +0.057 C ATOM 35 C LIG 1 1.373 1.646 0.371 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.130 2.554 -0.598 0.00 0.00 +0.010 C ATOM 37 C LIG 1 3.618 2.727 -0.222 0.00 0.00 -0.015 C ATOM 38 C LIG 1 4.504 2.670 -1.479 0.00 0.00 +0.091 C ATOM 39 N LIG 1 5.753 3.286 -1.033 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.383 4.422 -0.182 0.00 0.00 +0.085 C ATOM 41 C LIG 1 3.944 4.152 0.269 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.061 1.702 0.857 0.00 0.00 +0.010 C ATOM 43 C LIG 1 3.531 0.292 0.608 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 6.631 3.648 -2.144 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.021 4.039 -1.690 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.842 3.107 -1.038 0.00 0.00 +0.005 A ATOM 47 C LIG 1 10.127 3.461 -0.625 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.606 4.748 -0.865 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.798 5.685 -1.506 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.511 5.335 -1.915 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 1.569 -2.793 -0.068 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.922 -4.099 -0.561 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.426 -5.011 0.564 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -0.100 -6.343 0.007 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 -0.542 -7.268 1.067 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 -0.772 -8.599 0.495 0.00 0.00 +0.104 C ATOM 57 C LIG 1 -1.766 -6.802 1.725 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 5 31 TORSDOF 15