REMARK Name = BDB020258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.115 0.043 0.866 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.808 0.120 1.348 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.159 1.449 1.286 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.889 1.507 2.151 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.013 0.366 1.823 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.735 0.414 0.618 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.595 1.377 -0.140 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.652 -0.901 2.153 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.935 -1.065 1.310 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.794 1.033 0.613 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.370 2.960 2.297 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -0.757 3.307 1.601 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -0.971 2.733 0.785 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.001 3.780 2.969 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -1.242 4.666 1.553 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.704 5.325 0.322 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -1.688 5.490 -1.071 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.433 6.254 -1.946 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.711 6.395 -1.193 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.554 5.859 0.118 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.549 -1.272 0.732 0.00 0.00 -0.408 OA BRANCH 21 23 ATOM 22 C LIG 1 5.740 -1.352 -1.377 0.00 0.00 +0.163 A ATOM 23 C LIG 1 5.752 -1.373 0.024 0.00 0.00 +0.175 A ATOM 24 C LIG 1 6.930 -1.544 0.749 0.00 0.00 +0.050 A ATOM 25 C LIG 1 8.139 -1.662 0.065 0.00 0.00 +0.008 A ATOM 26 C LIG 1 8.167 -1.617 -1.339 0.00 0.00 -0.030 A ATOM 27 C LIG 1 6.958 -1.475 -2.052 0.00 0.00 +0.054 A BRANCH 22 29 ATOM 28 C LIG 1 4.491 -0.960 -3.366 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.511 -1.232 -1.969 0.00 0.00 -0.491 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 C LIG 1 9.478 -1.755 -2.079 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 9.794 -3.151 -2.410 0.00 0.00 +0.067 C ATOM 32 N LIG 1 10.059 -4.247 -2.685 0.00 0.00 -0.196 NA ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 6 33 ATOM 33 C LIG 1 -1.718 -0.769 0.306 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.283 -0.637 -1.056 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.386 -1.561 -1.472 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.530 0.115 -1.247 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.901 0.021 -2.742 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -5.202 0.759 -3.057 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.155 2.211 -2.596 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.781 2.318 -1.122 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.470 1.591 -0.823 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -2.716 -1.018 1.463 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -3.125 -2.494 1.675 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -3.912 -2.615 2.995 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.361 -4.047 3.271 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.170 -4.612 2.111 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.398 -4.514 0.801 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -3.941 -3.084 0.515 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 6 33 TORSDOF 13