REMARK Name = BDB043267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.326 -1.347 0.429 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.049 -1.831 -0.377 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.150 -0.258 0.231 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.501 0.478 1.151 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.548 -0.025 -1.248 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -2.715 0.873 -1.345 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -3.984 0.327 -1.501 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.195 -0.881 -1.614 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -5.113 1.368 -1.556 0.00 0.00 +0.166 C ATOM 10 C LIG 1 -5.036 2.316 -0.333 0.00 0.00 +0.050 C ATOM 11 C LIG 1 -3.591 2.771 -0.026 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -2.583 2.301 -1.071 0.00 0.00 +0.109 C BRANCH 10 13 ATOM 13 C LIG 1 -5.729 1.765 0.912 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -6.938 2.337 1.341 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.607 1.840 2.461 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.077 0.765 3.169 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.880 0.185 2.756 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.210 0.679 1.635 0.00 0.00 +0.004 A ENDBRANCH 10 13 BRANCH 9 19 ATOM 19 N LIG 1 -6.401 0.703 -1.720 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -6.456 -0.258 -1.397 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -7.530 1.381 -2.091 0.00 0.00 +0.211 C ATOM 22 O LIG 1 -7.537 2.575 -2.376 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 -8.781 0.546 -2.114 0.00 0.00 +0.109 C ENDBRANCH 9 19 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -0.330 0.449 -2.066 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -0.640 0.590 -3.560 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 0.604 0.871 -4.407 0.00 0.00 -0.003 C ATOM 27 C LIG 1 1.261 2.208 -4.099 0.00 0.00 +0.004 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 0.312 -1.641 1.716 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 0.151 -3.145 2.047 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 0.872 -4.156 1.120 0.00 0.00 -0.009 C ATOM 31 C LIG 1 2.241 -4.606 1.668 0.00 0.00 +0.003 C ATOM 32 C LIG 1 2.142 -5.538 2.877 0.00 0.00 +0.000 C ATOM 33 C LIG 1 1.234 -6.731 2.606 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.135 -6.296 2.096 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -0.007 -5.398 0.868 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 1.778 -1.125 1.739 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 O LIG 1 2.450 -1.549 0.554 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 2.347 -0.845 -0.123 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.851 0.403 1.931 0.00 0.00 +0.046 C BRANCH 39 40 ATOM 40 C LIG 1 3.204 1.121 1.714 0.00 0.00 +0.080 C BRANCH 40 43 ATOM 41 N LIG 1 4.561 2.131 -0.061 0.00 0.00 -0.315 N ATOM 42 H LIG 1 4.868 2.757 0.672 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.503 1.293 0.218 0.00 0.00 +0.216 C ATOM 44 O LIG 1 2.837 0.746 -0.660 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 4.887 2.481 -1.429 0.00 0.00 +0.104 C BRANCH 45 46 ATOM 46 C LIG 1 6.259 3.139 -1.518 0.00 0.00 +0.018 C BRANCH 46 48 ATOM 47 C LIG 1 7.974 4.172 -3.047 0.00 0.00 +0.004 C ATOM 48 C LIG 1 6.618 3.489 -2.961 0.00 0.00 -0.002 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 40 43 BRANCH 40 49 ATOM 49 C LIG 1 4.426 0.630 2.537 0.00 0.00 -0.005 C ATOM 50 C LIG 1 5.068 -0.671 2.050 0.00 0.00 +0.008 C ATOM 51 C LIG 1 4.111 0.536 4.033 0.00 0.00 +0.008 C ENDBRANCH 40 49 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 19