REMARK Name = BDB043273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.728 -0.787 0.204 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.177 -1.599 0.462 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.116 0.060 -0.692 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.443 1.241 -0.817 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.987 -0.587 -1.551 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -2.111 0.346 -1.542 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.923 1.259 -1.944 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.009 0.317 -0.489 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.967 -0.550 0.384 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.049 1.452 -0.499 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.772 1.437 0.761 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.836 0.565 1.274 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.463 2.503 1.234 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.514 3.591 0.684 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.080 2.153 2.384 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.907 3.104 3.100 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.086 4.303 3.587 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.112 3.539 2.258 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.419 2.329 4.324 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.971 1.387 -1.731 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.852 0.158 -1.801 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.124 0.164 -1.212 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.935 -0.970 -1.263 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.482 -2.122 -1.903 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.220 -2.140 -2.493 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.408 -1.006 -2.443 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.494 -0.804 -2.987 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 0.548 -1.919 -3.142 0.00 0.00 +0.002 C BRANCH 28 29 ATOM 29 C LIG 1 -0.029 -3.294 -3.494 0.00 0.00 -0.003 C ATOM 30 C LIG 1 -0.931 -3.893 -2.429 0.00 0.00 +0.004 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 1.731 -0.341 1.189 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 1.773 -1.347 2.365 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 2.567 -2.669 2.199 0.00 0.00 -0.009 C ATOM 34 C LIG 1 2.509 -3.443 3.539 0.00 0.00 +0.003 C ATOM 35 C LIG 1 2.655 -4.948 3.352 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.529 -5.514 2.486 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.054 -4.546 1.399 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.149 -3.560 1.014 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 3.127 -0.025 0.545 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 3.037 1.001 -0.450 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 2.091 1.250 -0.555 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 4.169 0.436 1.590 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 5.575 0.868 1.093 0.00 0.00 +0.080 C BRANCH 43 46 ATOM 44 N LIG 1 4.944 2.782 -0.317 0.00 0.00 -0.315 N ATOM 45 H LIG 1 4.216 2.141 -0.639 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 5.614 2.374 0.809 0.00 0.00 +0.216 C ATOM 47 O LIG 1 6.211 3.150 1.552 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 4.779 4.185 -0.616 0.00 0.00 +0.104 C BRANCH 48 49 ATOM 49 C LIG 1 4.148 4.433 -1.984 0.00 0.00 +0.018 C BRANCH 49 51 ATOM 50 C LIG 1 5.364 2.719 -3.451 0.00 0.00 +0.004 C ATOM 51 C LIG 1 5.077 4.186 -3.177 0.00 0.00 -0.002 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 52 ATOM 52 C LIG 1 6.196 0.017 -0.045 0.00 0.00 -0.005 C ATOM 53 C LIG 1 6.345 -1.453 0.365 0.00 0.00 +0.008 C ATOM 54 C LIG 1 7.586 0.538 -0.444 0.00 0.00 +0.008 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 23