REMARK Name = BDB046313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.011 0.434 0.149 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.598 1.063 1.294 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.454 2.019 1.186 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.341 -1.072 0.161 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.806 -1.393 0.531 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.797 -0.703 -0.410 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.051 -0.536 0.142 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.193 -0.799 1.109 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.520 -0.371 -1.558 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 5.138 0.109 -0.567 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 C LIG 1 6.192 -0.880 -1.127 0.00 0.00 -0.016 C ATOM 12 C LIG 1 5.532 -1.861 -2.118 0.00 0.00 +0.012 C ATOM 13 C LIG 1 6.825 -1.697 0.016 0.00 0.00 +0.012 C BRANCH 11 14 ATOM 14 C LIG 1 7.290 -0.103 -1.907 0.00 0.00 +0.049 C BRANCH 14 15 ATOM 15 C LIG 1 8.094 0.923 -1.106 0.00 0.00 +0.229 C BRANCH 15 16 ATOM 16 O LIG 1 9.065 1.488 -1.989 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 9.920 2.419 -1.465 0.00 0.00 +0.120 A ATOM 18 C LIG 1 10.859 2.922 -2.370 0.00 0.00 +0.045 A ATOM 19 C LIG 1 11.793 3.878 -1.969 0.00 0.00 +0.004 A ATOM 20 C LIG 1 11.794 4.336 -0.654 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.862 3.839 0.255 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.925 2.882 -0.148 0.00 0.00 +0.045 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.128 -2.915 0.592 0.00 0.00 -0.005 C ATOM 24 C LIG 1 1.423 -3.597 1.768 0.00 0.00 +0.008 C ATOM 25 C LIG 1 1.803 -3.662 -0.706 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -1.506 0.796 0.046 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 -2.224 0.039 -0.984 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 -2.280 -0.946 -0.730 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -3.195 0.354 -1.034 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -2.292 0.862 1.382 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 -2.602 -0.482 2.099 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -1.691 -0.681 3.352 0.00 0.00 -0.014 C ATOM 33 C LIG 1 -1.710 -2.136 3.838 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -2.024 0.249 4.523 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.111 -0.583 2.453 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 -6.599 0.010 -0.393 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -6.577 -1.239 -1.044 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -5.771 -2.265 -0.541 0.00 0.00 +0.049 A ATOM 39 C LIG 1 -4.984 -2.052 0.592 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -4.989 -0.812 1.240 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -5.809 0.212 0.744 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 -7.388 -1.362 -2.145 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 -7.229 -2.522 -2.949 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 -7.417 0.961 -0.951 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 -7.476 2.243 -0.331 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 -8.430 3.129 -1.125 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 -9.836 2.545 -1.190 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 -12.013 3.010 -1.959 0.00 0.00 +0.193 C ATOM 49 O LIG 1 -10.684 3.497 -1.836 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 24