REMARK Name = BDB043292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.429 -3.110 1.016 0.00 0.00 +0.251 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.073 -4.103 -1.122 0.00 0.00 +0.402 C ATOM 3 N LIG 1 -0.772 -4.250 0.198 0.00 0.00 -0.255 N ATOM 4 H LIG 1 -0.275 -5.108 0.395 0.00 0.00 +0.154 HD ATOM 5 O LIG 1 -1.352 -3.037 -1.657 0.00 0.00 -0.226 OA BRANCH 2 6 ATOM 6 O LIG 1 -1.030 -5.307 -1.739 0.00 0.00 -0.451 OA BRANCH 6 8 ATOM 7 C LIG 1 -0.161 -5.061 -3.986 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -1.391 -5.305 -3.129 0.00 0.00 +0.230 C ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 1.036 -2.676 0.686 0.00 0.00 +0.252 C ATOM 10 N LIG 1 1.296 -1.329 0.853 0.00 0.00 -0.307 N ATOM 11 H LIG 1 0.619 -0.802 1.389 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.887 -3.502 0.360 0.00 0.00 -0.272 OA BRANCH 10 13 ATOM 13 C LIG 1 2.621 -0.738 0.623 0.00 0.00 +0.102 C BRANCH 13 14 ATOM 14 C LIG 1 2.455 0.508 -0.274 0.00 0.00 +0.028 C BRANCH 14 15 ATOM 15 C LIG 1 1.781 0.242 -1.641 0.00 0.00 -0.015 C ATOM 16 C LIG 1 1.513 1.572 -2.352 0.00 0.00 +0.007 C ATOM 17 C LIG 1 2.634 -0.657 -2.538 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 3.299 -0.396 1.986 0.00 0.00 +0.143 C BRANCH 18 19 ATOM 19 O LIG 1 3.427 -1.583 2.781 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 4.146 -1.472 3.420 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 4.627 0.378 1.909 0.00 0.00 +0.129 C BRANCH 21 22 ATOM 22 C LIG 1 5.694 -0.233 1.019 0.00 0.00 +0.216 C ATOM 23 N LIG 1 6.838 0.487 0.810 0.00 0.00 -0.315 N ATOM 24 H LIG 1 7.513 -0.052 0.276 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.595 -1.327 0.476 0.00 0.00 -0.276 OA BRANCH 23 26 ATOM 26 C LIG 1 7.287 1.657 1.537 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 C LIG 1 8.460 2.407 0.882 0.00 0.00 +0.003 C ATOM 28 C LIG 1 9.691 1.520 0.676 0.00 0.00 +0.009 C BRANCH 27 29 ATOM 29 C LIG 1 8.071 3.185 -0.394 0.00 0.00 +0.001 C ATOM 30 C LIG 1 7.657 2.353 -1.599 0.00 0.00 +0.004 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 31 ATOM 31 N LIG 1 -1.397 -2.053 0.844 0.00 0.00 -0.289 N ATOM 32 H LIG 1 -1.663 -1.891 -0.124 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 -1.935 -1.315 1.858 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -1.553 -1.408 3.021 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.987 -0.294 1.430 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -4.047 -0.981 0.538 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -5.469 -0.480 0.722 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -6.248 -0.783 1.877 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -7.573 -0.280 1.959 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -8.373 -0.567 3.079 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.889 -1.345 4.127 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.597 -1.848 4.068 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -8.094 0.498 0.915 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -7.331 0.780 -0.213 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.790 -1.573 2.958 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -6.036 0.284 -0.313 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -2.227 0.878 0.774 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 -3.078 2.021 0.263 0.00 0.00 -0.039 A ATOM 49 C LIG 1 -3.193 2.346 -1.123 0.00 0.00 -0.015 A ATOM 50 C LIG 1 -4.008 3.446 -1.494 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -4.155 3.795 -2.847 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -3.505 3.080 -3.850 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -2.708 1.997 -3.512 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -4.679 4.187 -0.510 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -4.563 3.862 0.838 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -2.558 1.634 -2.171 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -3.765 2.792 1.221 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 TORSDOF 20