REMARK Name = BDB043335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.598 -0.075 0.484 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.783 0.611 0.720 0.00 0.00 +0.230 C ATOM 3 N LIG 1 1.892 -0.042 0.229 0.00 0.00 -0.309 N ATOM 4 H LIG 1 1.749 -0.704 -0.521 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.887 1.661 1.359 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.243 0.546 0.298 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.306 -0.553 0.081 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.343 -1.653 1.179 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.170 -2.650 1.050 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.515 -4.034 1.585 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.681 -4.663 0.823 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.696 -3.637 0.317 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.707 -2.382 1.180 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.308 1.780 -0.675 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.893 2.955 0.044 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 2.092 2.716 0.561 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.661 2.079 -1.358 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 5.017 1.014 -2.242 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 5.742 1.329 -2.812 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.688 3.424 -2.121 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 3.564 3.671 -3.152 0.00 0.00 -0.015 C ATOM 22 C LIG 1 3.561 2.665 -4.302 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.696 5.089 -3.717 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -1.635 0.955 0.716 0.00 0.00 -0.293 NA ATOM 25 H LIG 1 -1.267 1.664 1.365 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.900 0.407 1.259 0.00 0.00 +0.168 C BRANCH 26 27 ATOM 27 C LIG 1 -4.005 1.448 1.011 0.00 0.00 +0.325 C ATOM 28 O LIG 1 -4.100 2.514 1.608 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.847 1.003 0.036 0.00 0.00 -0.458 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.993 1.792 -0.368 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -6.974 1.983 0.795 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.682 0.949 -1.453 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -5.565 3.128 -0.984 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -2.832 0.111 2.772 0.00 0.00 +0.065 C BRANCH 34 35 ATOM 35 C LIG 1 -4.051 -0.638 3.264 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -4.147 -2.027 3.100 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.287 -2.711 3.521 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.342 -2.016 4.109 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.257 -0.635 4.278 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.118 0.051 3.857 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 -0.766 -0.612 -0.953 0.00 0.00 +0.031 C BRANCH 41 43 ATOM 42 C LIG 1 -1.630 -2.962 -0.509 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.485 -2.124 -1.081 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -0.264 -2.489 -2.552 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 19