REMARK Name = BDB043724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.167 0.789 1.732 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.106 -0.071 1.173 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.188 -0.972 1.542 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.810 0.940 1.009 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.588 1.918 0.287 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.432 -0.035 0.536 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.995 -1.487 0.456 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 0.907 -2.394 0.228 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 0.496 -2.155 -0.630 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.036 -1.677 -0.661 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 3.761 -3.047 -0.566 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 5.593 -2.226 0.847 0.00 0.00 -0.304 N ATOM 13 H LIG 1 4.860 -1.951 1.486 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.269 -2.813 -0.357 0.00 0.00 +0.217 C ATOM 15 O LIG 1 6.119 -3.074 -1.203 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 6.951 -1.780 1.184 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 7.248 -0.523 0.337 0.00 0.00 +0.234 C ATOM 18 N LIG 1 7.682 -0.751 -0.947 0.00 0.00 -0.308 N ATOM 19 H LIG 1 7.592 -1.697 -1.317 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.009 0.607 0.763 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.856 0.308 -1.915 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 C LIG 1 9.143 1.056 -1.738 0.00 0.00 +0.079 A ATOM 23 N LIG 1 10.279 0.552 -2.358 0.00 0.00 -0.142 N ATOM 24 O LIG 1 10.260 -0.514 -3.055 0.00 0.00 -0.164 OA ATOM 25 C LIG 1 11.476 1.241 -2.216 0.00 0.00 +0.133 A ATOM 26 C LIG 1 11.570 2.429 -1.489 0.00 0.00 +0.021 A ATOM 27 C LIG 1 10.433 2.931 -0.870 0.00 0.00 +0.003 A ATOM 28 C LIG 1 9.223 2.249 -0.988 0.00 0.00 +0.026 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 29 ATOM 29 C LIG 1 8.039 -2.887 1.154 0.00 0.00 +0.015 C ATOM 30 C LIG 1 7.642 -4.062 2.062 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 10.550 -3.337 1.530 0.00 0.00 +0.004 C ATOM 32 C LIG 1 9.417 -2.314 1.561 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 16 29 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 33 ATOM 33 C LIG 1 3.521 -4.008 -1.767 0.00 0.00 -0.005 C ATOM 34 C LIG 1 2.121 -4.623 -1.725 0.00 0.00 +0.008 C ATOM 35 C LIG 1 3.764 -3.385 -3.147 0.00 0.00 +0.008 C ENDBRANCH 11 33 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C LIG 1 2.361 0.910 1.340 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 3.284 1.816 0.511 0.00 0.00 -0.015 C ATOM 38 C LIG 1 2.501 2.872 -0.281 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.288 2.491 1.442 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 40 ATOM 40 N LIG 1 -3.095 -0.102 0.995 0.00 0.00 -0.291 N ATOM 41 C LIG 1 -4.021 0.376 0.063 0.00 0.00 +0.237 C ATOM 42 O LIG 1 -4.428 -0.362 -0.844 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 -2.753 -1.515 0.885 0.00 0.00 +0.133 C BRANCH 41 44 ATOM 44 C LIG 1 -4.534 1.849 0.154 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N LIG 1 -5.372 2.098 -1.038 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -4.846 2.219 -1.895 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -6.619 1.507 -1.173 0.00 0.00 +0.234 C ATOM 48 O LIG 1 -7.242 1.022 -0.228 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 -7.114 1.405 -2.636 0.00 0.00 +0.163 C ATOM 50 N LIG 1 -8.421 0.745 -2.678 0.00 0.00 -0.274 N ATOM 51 C LIG 1 -8.716 -0.564 -2.392 0.00 0.00 +0.303 C ATOM 52 N LIG 1 -7.655 -1.380 -2.097 0.00 0.00 -0.287 N ATOM 53 H LIG 1 -6.747 -0.945 -1.960 0.00 0.00 +0.151 HD ATOM 54 O LIG 1 -9.870 -0.976 -2.386 0.00 0.00 -0.253 OA ATOM 55 C LIG 1 -9.482 1.703 -2.938 0.00 0.00 +0.110 C ATOM 56 C LIG 1 -8.813 3.068 -2.866 0.00 0.00 +0.021 C ATOM 57 C LIG 1 -7.368 2.777 -3.258 0.00 0.00 +0.033 C BRANCH 52 58 ATOM 58 C LIG 1 -7.802 -2.669 -1.362 0.00 0.00 +0.105 C BRANCH 58 59 ATOM 59 C LIG 1 -8.337 -2.405 0.068 0.00 0.00 +0.186 C BRANCH 59 60 ATOM 60 O LIG 1 -7.461 -1.564 0.822 0.00 0.00 -0.393 OA ATOM 61 H LIG 1 -7.507 -0.667 0.412 0.00 0.00 +0.209 HD ENDBRANCH 59 60 ENDBRANCH 58 59 BRANCH 58 62 ATOM 62 C LIG 1 -8.764 -3.652 -2.088 0.00 0.00 +0.186 C BRANCH 62 63 ATOM 63 O LIG 1 -8.385 -3.787 -3.461 0.00 0.00 -0.393 OA ATOM 64 H LIG 1 -8.513 -2.899 -3.840 0.00 0.00 +0.209 HD ENDBRANCH 62 63 ENDBRANCH 58 62 BRANCH 58 65 ATOM 65 C LIG 1 -6.398 -3.335 -1.264 0.00 0.00 +0.186 C BRANCH 65 66 ATOM 66 O LIG 1 -5.819 -3.602 -2.542 0.00 0.00 -0.393 OA ATOM 67 H LIG 1 -6.543 -3.895 -3.133 0.00 0.00 +0.209 HD ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 52 58 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 68 ATOM 68 C LIG 1 -5.202 2.178 1.505 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 -5.473 3.654 1.695 0.00 0.00 -0.045 A ATOM 70 C LIG 1 -6.772 4.161 1.553 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -7.026 5.522 1.721 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -5.982 6.393 2.020 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -4.685 5.901 2.164 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -4.429 4.540 2.012 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 44 68 ENDBRANCH 41 44 ENDBRANCH 1 40 BRANCH 1 75 ATOM 75 C LIG 1 -2.046 0.447 3.230 0.00 0.00 +0.086 C BRANCH 75 76 ATOM 76 C LIG 1 -1.863 1.681 4.059 0.00 0.00 +0.038 A ATOM 77 N LIG 1 -2.747 2.059 5.045 0.00 0.00 -0.348 N ATOM 78 H LIG 1 -3.581 1.567 5.338 0.00 0.00 +0.166 HD ATOM 79 C LIG 1 -2.334 3.270 5.519 0.00 0.00 +0.196 A ATOM 80 N LIG 1 -1.230 3.665 4.935 0.00 0.00 -0.244 NA ATOM 81 C LIG 1 -0.924 2.689 4.025 0.00 0.00 +0.133 A ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 31