REMARK Name = BDB044498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.371 -3.133 -0.894 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.533 -3.182 -1.894 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.253 -2.310 -0.214 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.967 -1.742 0.838 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.652 -2.207 -0.868 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 4.432 -1.187 -0.164 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.671 -1.396 0.797 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.340 0.141 -0.517 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.731 0.523 -1.519 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.075 1.125 0.419 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.088 2.421 -0.252 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.548 2.530 -1.105 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 5.932 3.426 0.100 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.689 3.396 1.057 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 5.771 4.462 -0.755 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 6.559 5.625 -0.479 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 7.715 5.694 -1.443 0.00 0.00 -0.010 A ATOM 18 C LIG 1 8.967 5.173 -1.088 0.00 0.00 +0.007 A ATOM 19 C LIG 1 10.040 5.236 -1.980 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.867 5.810 -3.239 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.622 6.315 -3.610 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.550 6.255 -2.718 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 4.393 1.217 1.799 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 4.873 0.176 2.789 0.00 0.00 -0.045 A ATOM 25 C LIG 1 6.215 0.148 3.198 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.663 -0.828 4.090 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.773 -1.777 4.593 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.433 -1.743 4.211 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.984 -0.767 3.321 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 4.343 -3.580 -0.802 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 5.690 -3.607 -1.484 0.00 0.00 -0.045 A ATOM 32 C LIG 1 5.777 -3.610 -2.883 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.021 -3.625 -3.515 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.188 -3.637 -2.754 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.113 -3.632 -1.363 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.870 -3.617 -0.729 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.056 -3.235 -0.550 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 -0.762 -1.903 -0.935 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 -0.466 -1.694 -2.336 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -0.821 -0.803 -2.553 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -2.283 -1.938 -0.743 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 -4.300 -0.633 -0.977 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -4.710 -1.270 -0.300 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -2.956 -0.682 -1.257 0.00 0.00 +0.216 C ATOM 45 O LIG 1 -2.367 0.182 -1.901 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.138 0.484 -1.401 0.00 0.00 +0.156 C ATOM 47 C LIG 1 -5.579 0.300 -2.849 0.00 0.00 +0.038 C BRANCH 46 50 ATOM 48 N LIG 1 -7.140 1.666 -0.614 0.00 0.00 -0.308 N ATOM 49 H LIG 1 -7.042 2.209 -1.467 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -6.353 0.549 -0.459 0.00 0.00 +0.233 C ATOM 51 O LIG 1 -6.579 -0.331 0.373 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -8.421 1.855 0.073 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 -9.580 1.464 -0.894 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 O LIG 1 -9.299 2.014 -2.198 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 -10.086 1.860 -2.754 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 -9.800 -0.046 -1.007 0.00 0.00 +0.153 C BRANCH 56 57 ATOM 57 C LIG 1 -10.759 -0.478 0.073 0.00 0.00 +0.309 C ATOM 58 O LIG 1 -10.545 -0.363 1.272 0.00 0.00 -0.251 OA BRANCH 57 60 ATOM 59 C LIG 1 -12.920 -1.290 0.486 0.00 0.00 +0.280 C ATOM 60 O LIG 1 -11.916 -0.947 -0.474 0.00 0.00 -0.468 OA ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 52 53 BRANCH 52 61 ATOM 61 C LIG 1 -8.565 3.337 0.490 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -7.795 3.731 1.770 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -6.277 3.626 1.633 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -8.175 5.164 2.163 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 52 61 ENDBRANCH 48 52 ENDBRANCH 46 50 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 65 ATOM 65 C LIG 1 -0.328 -3.726 0.888 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 0.046 -5.201 1.166 0.00 0.00 -0.015 C ATOM 67 C LIG 1 1.546 -5.485 1.110 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -0.490 -5.612 2.542 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 37 65 ENDBRANCH 1 37 TORSDOF 28