REMARK Name = BDB043635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 -0.128 0.468 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.315 0.331 1.013 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.300 0.947 1.816 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.486 -0.352 0.782 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -2.535 -1.363 0.083 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.693 0.246 1.478 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -4.992 -0.505 1.168 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -5.577 -0.154 -0.211 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -4.669 -0.425 -1.284 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -4.047 -1.125 -0.995 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -6.952 -0.828 -0.502 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -7.663 -0.054 -1.530 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -7.380 -0.165 -2.494 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -8.262 1.138 -1.262 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.409 1.612 -0.148 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.634 1.703 -2.432 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.255 3.012 -2.461 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.278 4.089 -1.977 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.570 3.036 -1.676 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.570 3.259 -3.944 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.874 -2.294 -0.985 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -6.471 -3.309 0.054 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -5.280 -4.032 -0.087 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.910 -4.978 0.869 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.729 -5.218 1.970 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.920 -4.512 2.116 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.290 -3.563 1.163 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.609 -1.286 1.299 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -0.402 -2.220 1.730 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -1.076 -2.276 1.020 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.631 -2.103 0.495 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 3.927 -2.850 0.547 0.00 0.00 -0.304 N ATOM 33 H LIG 1 3.607 -3.494 -0.167 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.068 -1.819 0.876 0.00 0.00 +0.216 C ATOM 35 O LIG 1 3.459 -0.760 1.353 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 5.375 -2.649 0.626 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 5.746 -1.911 -0.674 0.00 0.00 +0.234 C ATOM 38 N LIG 1 6.239 -0.632 -0.487 0.00 0.00 -0.310 N ATOM 39 H LIG 1 5.992 -0.185 0.393 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.536 -2.381 -1.791 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 6.433 0.226 -1.635 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 7.282 1.413 -1.319 0.00 0.00 +0.027 A ATOM 43 C LIG 1 6.861 2.730 -1.382 0.00 0.00 +0.124 A ATOM 44 N LIG 1 7.687 3.757 -1.140 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 8.960 3.478 -0.813 0.00 0.00 +0.128 A ATOM 46 C LIG 1 9.871 4.636 -0.544 0.00 0.00 +0.088 C ATOM 47 N LIG 1 9.461 2.239 -0.695 0.00 0.00 -0.240 NA ATOM 48 C LIG 1 8.606 1.236 -0.957 0.00 0.00 +0.121 A BRANCH 43 49 ATOM 49 N LIG 1 5.550 3.078 -1.713 0.00 0.00 -0.343 N ATOM 50 H LIG 1 4.887 2.667 -1.064 0.00 0.00 +0.144 HD ATOM 51 H LIG 1 5.323 2.776 -2.654 0.00 0.00 +0.144 HD ENDBRANCH 43 49 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 6.119 -3.985 0.859 0.00 0.00 +0.015 C ATOM 53 C LIG 1 5.976 -5.010 -0.270 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 8.578 -3.459 0.166 0.00 0.00 +0.004 C ATOM 55 C LIG 1 7.592 -3.782 1.279 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 36 52 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 56 ATOM 56 C LIG 1 0.906 1.058 0.149 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.994 2.222 1.165 0.00 0.00 -0.009 C ATOM 58 C LIG 1 1.396 1.784 2.583 0.00 0.00 +0.003 C ATOM 59 C LIG 1 1.903 2.960 3.409 0.00 0.00 +0.000 C ATOM 60 C LIG 1 3.171 3.568 2.808 0.00 0.00 +0.000 C ATOM 61 C LIG 1 3.285 3.353 1.299 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.918 3.339 0.623 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 24