REMARK Name = BDB044526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.488 -1.493 0.147 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.911 -2.026 0.324 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.842 -2.105 -0.683 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.199 -1.555 0.996 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.195 -1.244 2.188 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.264 -1.948 0.888 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.990 -0.653 0.423 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.140 0.481 0.669 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.621 1.264 0.327 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.317 -0.437 1.160 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.438 0.697 0.857 0.00 0.00 -0.304 N ATOM 12 H LIG 1 6.829 -0.205 1.101 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.099 0.697 0.528 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.569 1.558 -0.169 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.361 1.589 0.156 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 7.885 0.846 -1.096 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.497 1.656 -2.027 0.00 0.00 -0.308 N ATOM 18 H LIG 1 8.798 2.574 -1.723 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 7.785 -0.375 -1.225 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 9.336 1.087 -3.063 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 10.786 1.079 -2.627 0.00 0.00 +0.058 A ATOM 22 N LIG 1 11.207 2.122 -1.856 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 12.505 2.133 -1.485 0.00 0.00 +0.111 A ATOM 24 C LIG 1 13.418 1.158 -1.849 0.00 0.00 +0.020 A ATOM 25 C LIG 1 12.976 0.107 -2.645 0.00 0.00 +0.003 A ATOM 26 C LIG 1 11.643 0.065 -3.045 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 8.522 2.070 1.066 0.00 0.00 +0.015 C ATOM 28 C LIG 1 7.969 2.934 2.208 0.00 0.00 +0.010 C BRANCH 27 30 ATOM 29 C LIG 1 10.642 1.369 2.328 0.00 0.00 +0.004 C ATOM 30 C LIG 1 9.386 0.906 1.599 0.00 0.00 +0.002 C ENDBRANCH 27 30 ENDBRANCH 15 27 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 3.010 -3.267 0.578 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 3.311 -3.536 -0.917 0.00 0.00 -0.015 C ATOM 33 C LIG 1 4.744 -3.150 -1.296 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.096 -5.019 -1.240 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 -2.603 -1.275 1.069 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.381 -0.796 1.938 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.896 -1.597 0.740 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -4.185 -2.178 -0.308 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.947 -1.238 1.806 0.00 0.00 +0.163 C BRANCH 39 40 ATOM 40 N LIG 1 -6.244 -1.183 1.130 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -6.542 -2.049 0.702 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -6.635 -0.015 0.494 0.00 0.00 +0.237 C ATOM 43 O LIG 1 -5.976 1.021 0.582 0.00 0.00 -0.273 OA BRANCH 42 44 ATOM 44 C LIG 1 -7.890 -0.162 -0.420 0.00 0.00 +0.114 C ATOM 45 N LIG 1 -8.303 1.141 -0.970 0.00 0.00 -0.253 N ATOM 46 C LIG 1 -8.756 2.176 -0.187 0.00 0.00 +0.404 C ATOM 47 O LIG 1 -8.938 2.091 1.019 0.00 0.00 -0.226 OA ATOM 48 C LIG 1 -8.158 1.199 -2.409 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -8.167 -0.256 -2.835 0.00 0.00 +0.022 C ATOM 50 C LIG 1 -7.454 -0.952 -1.682 0.00 0.00 +0.037 C ATOM 51 C LIG 1 -9.052 -0.868 0.291 0.00 0.00 +0.042 C BRANCH 46 52 ATOM 52 O LIG 1 -8.991 3.291 -0.926 0.00 0.00 -0.445 OA BRANCH 52 53 ATOM 53 C LIG 1 -9.458 4.513 -0.303 0.00 0.00 +0.107 C ATOM 54 C LIG 1 -9.588 5.513 -1.463 0.00 0.00 +0.055 C ATOM 55 C LIG 1 -8.432 5.057 0.698 0.00 0.00 +0.055 C ATOM 56 C LIG 1 -10.839 4.324 0.335 0.00 0.00 +0.055 C ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 57 ATOM 57 C LIG 1 -4.913 -2.307 2.910 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C LIG 1 -5.919 -2.086 4.017 0.00 0.00 -0.045 A ATOM 59 C LIG 1 -6.896 -3.055 4.288 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -7.825 -2.860 5.312 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -7.785 -1.697 6.077 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -6.816 -0.730 5.822 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -5.884 -0.924 4.801 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 39 57 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 64 ATOM 64 C LIG 1 -1.430 -0.369 -0.907 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 -0.636 -0.728 -2.143 0.00 0.00 -0.045 A ATOM 66 C LIG 1 0.546 -0.042 -2.451 0.00 0.00 +0.004 A ATOM 67 C LIG 1 1.304 -0.404 -3.564 0.00 0.00 +0.000 A ATOM 68 C LIG 1 0.881 -1.446 -4.388 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -0.305 -2.120 -4.103 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -1.063 -1.761 -2.989 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 1 64 TORSDOF 24