REMARK Name = BDB043816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.120 -0.504 0.466 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.274 -1.457 0.788 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.071 -0.252 -0.388 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.023 0.791 -1.034 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.247 0.416 0.608 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 N LIG 1 4.650 0.421 0.055 0.00 0.00 -0.308 N ATOM 7 H LIG 1 4.566 1.427 0.184 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 3.527 -0.359 0.224 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.535 -1.581 0.090 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.924 -0.093 -0.452 0.00 0.00 +0.105 C BRANCH 10 11 ATOM 11 C LIG 1 6.593 -1.119 0.512 0.00 0.00 +0.177 C BRANCH 11 16 ATOM 12 N LIG 1 8.297 0.057 3.511 0.00 0.00 -0.264 N ATOM 13 C LIG 1 8.086 -1.285 3.721 0.00 0.00 +0.403 C ATOM 14 O LIG 1 8.576 -1.977 4.598 0.00 0.00 -0.226 OA ATOM 15 O LIG 1 7.251 -1.771 2.750 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 6.765 -0.653 1.965 0.00 0.00 +0.225 C ATOM 17 C LIG 1 7.806 0.419 2.215 0.00 0.00 +0.158 C BRANCH 12 19 ATOM 18 C LIG 1 10.706 0.609 3.627 0.00 0.00 +0.024 C ATOM 19 C LIG 1 9.315 0.824 4.202 0.00 0.00 +0.108 C ENDBRANCH 12 19 ENDBRANCH 11 16 BRANCH 11 20 ATOM 20 O LIG 1 7.859 -1.540 -0.021 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 8.147 -2.295 0.526 0.00 0.00 +0.210 HD ENDBRANCH 11 20 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 6.849 1.084 -0.846 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 6.319 1.975 -2.000 0.00 0.00 -0.009 C ATOM 24 C LIG 1 7.176 3.249 -2.138 0.00 0.00 +0.003 C ATOM 25 C LIG 1 8.552 2.985 -2.745 0.00 0.00 +0.000 C ATOM 26 C LIG 1 8.461 2.236 -4.071 0.00 0.00 +0.000 C ATOM 27 C LIG 1 7.620 0.970 -3.959 0.00 0.00 +0.000 C ATOM 28 C LIG 1 6.246 1.256 -3.356 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 2.300 0.967 2.042 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 3.103 2.218 2.152 0.00 0.00 +0.038 A ATOM 31 N LIG 1 2.712 3.420 1.610 0.00 0.00 -0.348 N ATOM 32 H LIG 1 1.848 3.612 1.116 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 3.718 4.316 1.834 0.00 0.00 +0.196 A ATOM 34 N LIG 1 4.702 3.772 2.511 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 4.309 2.486 2.763 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 36 ATOM 36 C LIG 1 -0.959 -1.394 -0.493 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 N LIG 1 -2.203 -0.812 -0.998 0.00 0.00 -0.288 N ATOM 38 H LIG 1 -2.084 -0.263 -1.837 0.00 0.00 +0.151 HD ATOM 39 C LIG 1 -3.080 -0.234 -0.119 0.00 0.00 +0.303 C ATOM 40 N LIG 1 -4.168 0.348 -0.713 0.00 0.00 -0.281 N ATOM 41 C LIG 1 -4.580 0.244 -2.112 0.00 0.00 +0.143 C ATOM 42 C LIG 1 -6.075 0.595 -2.109 0.00 0.00 +0.169 C ATOM 43 C LIG 1 -6.151 1.598 -0.937 0.00 0.00 +0.169 C ATOM 44 C LIG 1 -5.218 0.949 0.088 0.00 0.00 +0.143 C ATOM 45 O LIG 1 -2.909 -0.236 1.096 0.00 0.00 -0.253 OA BRANCH 42 46 ATOM 46 O LIG 1 -6.792 -0.617 -1.843 0.00 0.00 -0.347 OA BRANCH 46 47 ATOM 47 C LIG 1 -8.143 -0.583 -2.278 0.00 0.00 +0.323 C BRANCH 47 48 ATOM 48 O LIG 1 -8.806 -1.788 -1.916 0.00 0.00 -0.352 OA BRANCH 48 49 ATOM 49 C LIG 1 -8.988 -1.883 -0.501 0.00 0.00 +0.190 C BRANCH 49 50 ATOM 50 C LIG 1 -9.579 -3.252 -0.145 0.00 0.00 +0.187 C BRANCH 50 51 ATOM 51 O LIG 1 -8.728 -4.361 -0.458 0.00 0.00 -0.381 OA ATOM 52 C LIG 1 -7.532 -4.402 0.309 0.00 0.00 +0.194 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 BRANCH 43 53 ATOM 53 O LIG 1 -7.485 1.812 -0.500 0.00 0.00 -0.347 OA BRANCH 53 54 ATOM 54 C LIG 1 -7.582 2.741 0.570 0.00 0.00 +0.323 C BRANCH 54 55 ATOM 55 O LIG 1 -8.944 3.014 0.875 0.00 0.00 -0.352 OA BRANCH 55 56 ATOM 56 C LIG 1 -9.631 3.730 -0.158 0.00 0.00 +0.190 C BRANCH 56 57 ATOM 57 C LIG 1 -9.345 5.237 -0.131 0.00 0.00 +0.187 C BRANCH 57 58 ATOM 58 O LIG 1 -10.101 5.950 0.853 0.00 0.00 -0.381 OA ATOM 59 C LIG 1 -9.767 5.607 2.190 0.00 0.00 +0.194 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 43 53 ENDBRANCH 36 37 BRANCH 36 60 ATOM 60 C LIG 1 -0.421 -2.486 -1.433 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 -1.085 -3.827 -1.206 0.00 0.00 -0.045 A ATOM 62 C LIG 1 -2.403 -4.058 -1.620 0.00 0.00 +0.007 A ATOM 63 C LIG 1 -3.024 -5.292 -1.390 0.00 0.00 +0.046 A ATOM 64 C LIG 1 -2.334 -6.314 -0.741 0.00 0.00 +0.120 A ATOM 65 C LIG 1 -1.018 -6.090 -0.330 0.00 0.00 +0.046 A ATOM 66 C LIG 1 -0.396 -4.860 -0.559 0.00 0.00 +0.007 A BRANCH 64 67 ATOM 67 O LIG 1 -2.821 -7.559 -0.453 0.00 0.00 -0.495 OA ATOM 68 C LIG 1 -4.163 -7.829 -0.843 0.00 0.00 +0.277 C ENDBRANCH 64 67 ENDBRANCH 60 61 ENDBRANCH 36 60 ENDBRANCH 3 36 TORSDOF 28