REMARK Name = BDB043163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 -1.655 0.073 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.312 -0.625 0.558 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.491 -0.616 -0.146 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.731 -1.456 -0.672 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.094 0.118 1.515 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.624 0.244 0.211 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.194 0.896 -1.072 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.912 -0.024 -2.086 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.684 0.481 -3.521 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.279 -0.469 -4.563 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.564 -1.153 -4.105 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.290 -0.334 -3.051 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.429 -0.128 -1.801 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.668 -0.521 1.066 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 O LIG 1 -4.887 -1.819 0.481 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -5.676 -2.193 0.910 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.249 -0.735 2.534 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 S LIG 1 -4.109 0.779 3.540 0.00 0.00 -0.084 S BRANCH 18 19 ATOM 19 C LIG 1 -5.757 1.237 3.685 0.00 0.00 +0.189 A ATOM 20 N LIG 1 -6.106 2.378 4.335 0.00 0.00 -0.323 N ATOM 21 H LIG 1 -5.478 3.022 4.785 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 -7.461 2.455 4.237 0.00 0.00 +0.222 A ATOM 23 N LIG 1 -7.912 1.417 3.565 0.00 0.00 -0.137 NA ATOM 24 N LIG 1 -6.827 0.639 3.223 0.00 0.00 -0.123 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 0.994 -1.290 0.732 0.00 0.00 -0.300 N ATOM 26 H LIG 1 0.918 -1.128 1.731 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.929 -0.525 0.058 0.00 0.00 +0.255 C ATOM 28 O LIG 1 1.887 -0.344 -1.158 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 3.012 0.095 0.960 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 O LIG 1 4.190 0.396 0.203 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 4.913 -0.696 -0.167 0.00 0.00 +0.404 C ATOM 32 N LIG 1 6.007 -0.355 -0.944 0.00 0.00 -0.267 N ATOM 33 C LIG 1 6.174 1.001 -1.454 0.00 0.00 +0.112 C ATOM 34 C LIG 1 7.439 1.174 -2.295 0.00 0.00 +0.037 C ATOM 35 C LIG 1 8.599 0.431 -1.636 0.00 0.00 +0.054 C ATOM 36 C LIG 1 8.306 -1.073 -1.509 0.00 0.00 +0.037 C ATOM 37 C LIG 1 6.813 -1.403 -1.546 0.00 0.00 +0.112 C ATOM 38 O LIG 1 4.627 -1.840 0.164 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 N LIG 1 9.843 0.646 -2.377 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 10.616 0.186 -1.893 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 10.070 1.640 -2.384 0.00 0.00 +0.118 HD ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 2.454 1.403 1.540 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 3.336 1.985 2.622 0.00 0.00 -0.043 A ATOM 44 C LIG 1 3.323 1.450 3.917 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.143 1.984 4.911 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.980 3.059 4.622 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.998 3.599 3.339 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.183 3.063 2.342 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.684 -3.081 0.452 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -0.650 -4.222 -2.079 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -1.829 -3.853 -0.751 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 18