REMARK Name = BDB054238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.066 -2.636 -0.557 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.653 -3.749 -1.100 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.823 -4.358 -0.358 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.086 -1.497 -1.598 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.316 -1.104 -2.114 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.201 -0.597 -0.972 0.00 0.00 +0.217 C ATOM 7 N LIG 1 3.553 -0.712 -1.225 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.820 -0.767 -2.202 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.757 -0.118 0.067 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 4.530 -0.069 -0.347 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 4.826 1.323 -0.952 0.00 0.00 +0.234 C ATOM 12 N LIG 1 5.163 2.293 -0.031 0.00 0.00 -0.308 N ATOM 13 H LIG 1 4.857 2.138 0.921 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.796 1.525 -2.165 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 5.304 3.682 -0.442 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 6.616 4.050 -1.100 0.00 0.00 +0.058 A ATOM 17 N LIG 1 6.612 5.186 -1.845 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 7.769 5.554 -2.437 0.00 0.00 +0.111 A ATOM 19 C LIG 1 8.958 4.862 -2.302 0.00 0.00 +0.020 A ATOM 20 C LIG 1 8.964 3.724 -1.508 0.00 0.00 +0.003 A ATOM 21 C LIG 1 7.783 3.314 -0.894 0.00 0.00 +0.025 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 5.788 -0.955 -0.186 0.00 0.00 +0.015 C ATOM 23 C LIG 1 6.610 -1.061 -1.480 0.00 0.00 +0.010 C BRANCH 22 24 ATOM 24 C LIG 1 6.717 -0.529 0.969 0.00 0.00 +0.002 C ATOM 25 C LIG 1 6.060 -0.572 2.341 0.00 0.00 +0.004 C ENDBRANCH 22 24 ENDBRANCH 10 22 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 1.292 -0.058 -3.265 0.00 0.00 -0.005 C ATOM 27 C LIG 1 0.521 1.219 -2.917 0.00 0.00 +0.008 C ATOM 28 C LIG 1 0.740 -0.657 -4.564 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 -1.491 -3.094 -0.115 0.00 0.00 +0.102 C BRANCH 29 31 ATOM 30 C LIG 1 -1.934 -1.727 1.909 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -2.189 -2.018 0.581 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -2.508 -1.233 0.025 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.213 -2.435 2.609 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -2.513 -0.371 2.389 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 N LIG 1 -3.663 0.110 1.600 0.00 0.00 -0.290 N ATOM 36 C LIG 1 -3.545 1.030 0.562 0.00 0.00 +0.220 C ATOM 37 O LIG 1 -2.510 1.551 0.184 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 -4.925 1.261 -0.028 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -5.632 -0.039 0.377 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -5.005 -0.406 1.709 0.00 0.00 +0.109 C BRANCH 38 41 ATOM 41 C LIG 1 -5.590 2.496 0.588 0.00 0.00 +0.048 C BRANCH 41 42 ATOM 42 C LIG 1 -5.210 3.764 -0.139 0.00 0.00 -0.047 A ATOM 43 C LIG 1 -5.949 4.192 -1.251 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -5.586 5.352 -1.936 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.481 6.093 -1.518 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.739 5.674 -0.416 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.100 4.514 0.269 0.00 0.00 +0.003 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 BRANCH 34 48 ATOM 48 C LIG 1 -2.664 -0.248 3.919 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -3.748 -1.050 4.651 0.00 0.00 +0.002 C BRANCH 49 51 ATOM 50 C LIG 1 -4.684 -3.270 5.384 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -3.625 -2.568 4.546 0.00 0.00 -0.003 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 34 48 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 52 ATOM 52 C LIG 1 -2.340 -3.626 -1.292 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -3.472 -4.615 -0.932 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -2.934 -5.937 -0.380 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -4.514 -4.034 0.019 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 29 52 ENDBRANCH 1 29 TORSDOF 22