REMARK Name = BDB050591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 0.270 0.671 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.524 -0.669 0.778 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.086 -0.877 -0.039 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.157 0.638 1.627 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.007 -1.148 2.076 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 2.541 -1.238 1.962 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.003 -2.258 1.155 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.343 -2.853 0.674 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.282 -0.397 2.467 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 4.386 -2.337 0.746 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 4.560 -1.687 -0.604 0.00 0.00 -0.030 A ATOM 12 C LIG 1 4.433 -2.439 -1.781 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.561 -1.824 -3.030 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.816 -0.451 -3.112 0.00 0.00 +0.014 A ATOM 15 C LIG 1 4.931 0.308 -1.944 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.799 -0.308 -0.698 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 4.943 0.192 -4.448 0.00 0.00 +0.116 C ATOM 18 N LIG 1 5.734 1.192 -4.672 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 6.280 1.429 -3.838 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 4.208 -0.261 -5.503 0.00 0.00 -0.343 N ATOM 21 H LIG 1 4.249 0.397 -6.277 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 3.260 -0.546 -5.290 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 0.371 -2.482 2.487 0.00 0.00 +0.041 C BRANCH 23 24 ATOM 24 C LIG 1 -1.115 -2.336 2.798 0.00 0.00 +0.098 C BRANCH 24 25 ATOM 25 C LIG 1 -1.730 -3.608 3.326 0.00 0.00 +0.211 C ATOM 26 O LIG 1 -1.122 -4.649 3.536 0.00 0.00 -0.276 OA ATOM 27 N LIG 1 -3.071 -3.509 3.577 0.00 0.00 -0.329 N ATOM 28 H LIG 1 -3.636 -2.814 3.100 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -3.531 -4.377 3.826 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.701 0.830 -0.742 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 N LIG 1 -2.157 1.079 -0.941 0.00 0.00 -0.182 NA ATOM 32 H LIG 1 -2.509 1.840 -0.355 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 -3.181 -0.255 -0.987 0.00 0.00 +0.034 S ATOM 34 O LIG 1 -4.156 0.016 -2.023 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -2.349 -1.440 -1.070 0.00 0.00 -0.158 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.033 -0.283 0.610 0.00 0.00 +0.221 C BRANCH 36 37 ATOM 37 C LIG 1 -4.508 1.074 1.080 0.00 0.00 -0.011 A ATOM 38 C LIG 1 -4.290 1.535 2.400 0.00 0.00 +0.064 A ATOM 39 C LIG 1 -4.689 2.833 2.770 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -5.354 3.660 1.870 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.649 3.189 0.598 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.244 1.908 0.213 0.00 0.00 +0.006 A BRANCH 38 43 ATOM 43 C LIG 1 -3.686 0.741 3.503 0.00 0.00 +0.337 C ATOM 44 O LIG 1 -3.057 1.188 4.445 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.028 -0.563 3.472 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 -3.653 -0.876 4.327 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 47 ATOM 47 C LIG 1 0.072 2.160 -0.937 0.00 0.00 +0.013 C ATOM 48 C LIG 1 1.588 1.962 -0.799 0.00 0.00 +0.009 C BRANCH 47 50 ATOM 49 C LIG 1 0.050 2.049 -3.527 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -0.252 2.864 -2.276 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 30 47 ENDBRANCH 1 30 TORSDOF 18