REMARK Name = BDB043908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.492 -1.825 -0.635 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.615 -2.187 0.304 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.578 -1.228 -1.234 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.480 -0.591 -2.282 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.903 -1.291 -0.469 0.00 0.00 +0.082 C BRANCH 5 6 ATOM 6 C LIG 1 3.482 -2.705 -0.280 0.00 0.00 +0.048 C BRANCH 6 7 ATOM 7 C LIG 1 2.711 -3.687 0.570 0.00 0.00 -0.047 A ATOM 8 C LIG 1 2.786 -3.670 1.968 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.046 -4.575 2.732 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.231 -5.516 2.107 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.167 -5.562 0.718 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.908 -4.658 -0.044 0.00 0.00 +0.003 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.781 -0.424 0.797 0.00 0.00 +0.046 C BRANCH 13 14 ATOM 14 C LIG 1 4.081 -0.130 1.567 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 3.766 0.814 2.603 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.057 0.426 3.147 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.244 0.431 0.709 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 N LIG 1 4.823 1.643 0.014 0.00 0.00 -0.275 N ATOM 19 H LIG 1 4.337 2.356 0.543 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 5.376 2.038 -1.165 0.00 0.00 +0.401 C ATOM 21 O LIG 1 6.139 1.361 -1.837 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 4.953 3.289 -1.457 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 5.465 3.836 -2.676 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 6.718 4.628 -2.403 0.00 0.00 -0.010 A ATOM 25 C LIG 1 6.640 5.924 -1.874 0.00 0.00 +0.007 A ATOM 26 C LIG 1 7.803 6.649 -1.607 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.052 6.085 -1.859 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.141 4.792 -2.373 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.980 4.066 -2.640 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 6.510 0.731 1.547 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 7.106 -0.498 2.192 0.00 0.00 -0.046 A ATOM 32 C LIG 1 6.957 -0.721 3.568 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.481 -1.871 4.158 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.160 -2.807 3.380 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.319 -2.591 2.012 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.795 -1.442 1.419 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 17 30 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.881 -1.393 -0.955 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 -1.835 -2.586 -0.752 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -2.103 -3.404 -2.036 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -3.129 -4.504 -1.744 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.850 -4.028 -2.643 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 -1.185 -0.142 -0.071 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 -1.496 -0.508 1.277 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -2.456 -0.715 1.306 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.173 0.870 -0.664 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 -4.460 1.463 -1.124 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -4.027 2.324 -1.435 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -3.641 0.559 -0.481 0.00 0.00 +0.216 C ATOM 49 O LIG 1 -4.041 -0.368 0.210 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 -5.912 1.503 -0.945 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C LIG 1 -6.347 1.591 0.549 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -7.682 1.378 0.807 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -8.340 1.293 0.048 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -5.565 1.951 1.430 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -8.241 1.556 2.129 0.00 0.00 +0.139 C BRANCH 55 56 ATOM 56 C LIG 1 -8.922 2.897 2.240 0.00 0.00 -0.030 A ATOM 57 C LIG 1 -10.303 3.019 2.033 0.00 0.00 +0.005 A ATOM 58 C LIG 1 -10.922 4.268 2.118 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -10.166 5.404 2.403 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.791 5.296 2.600 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.171 4.048 2.518 0.00 0.00 +0.005 A ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 62 ATOM 62 C LIG 1 -6.719 0.648 -1.945 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 63 C LIG 1 -7.028 -1.526 -0.583 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -6.717 -0.892 -1.933 0.00 0.00 -0.015 C ATOM 65 C LIG 1 -5.474 -1.501 -2.578 0.00 0.00 +0.007 C ENDBRANCH 62 64 ENDBRANCH 50 62 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 26