REMARK Name = BDB044727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 -1.522 2.486 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.537 -0.764 0.806 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -0.411 -1.495 1.128 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.105 -1.970 0.396 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.116 -0.059 1.629 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.037 -0.958 -0.647 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 C LIG 1 -0.997 -0.397 -1.631 0.00 0.00 +0.041 C BRANCH 7 8 ATOM 8 C LIG 1 -1.430 -0.445 -3.103 0.00 0.00 +0.003 C BRANCH 8 10 ATOM 9 C LIG 1 -1.991 -1.869 -5.103 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.637 -1.867 -3.624 0.00 0.00 -0.003 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 O LIG 1 -3.259 -0.264 -0.881 0.00 0.00 -0.355 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.453 -1.043 -0.727 0.00 0.00 +0.209 C BRANCH 12 13 ATOM 13 C LIG 1 -5.616 -0.303 -1.428 0.00 0.00 +0.245 C ATOM 14 N LIG 1 -6.057 0.931 -0.955 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -7.189 1.546 -1.647 0.00 0.00 +0.110 C ATOM 16 C LIG 1 -7.887 2.598 -0.794 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -6.924 3.705 -0.346 0.00 0.00 +0.124 C ATOM 18 C LIG 1 -5.466 3.234 -0.315 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.365 1.758 0.036 0.00 0.00 +0.110 C ATOM 20 O LIG 1 -6.145 -0.832 -2.414 0.00 0.00 -0.273 OA BRANCH 17 21 ATOM 21 O LIG 1 -6.982 4.823 -1.238 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C LIG 1 -8.046 5.722 -0.944 0.00 0.00 +0.322 C BRANCH 22 23 ATOM 23 O LIG 1 -8.068 6.807 -1.866 0.00 0.00 -0.357 OA ATOM 24 C LIG 1 -8.382 6.373 -3.183 0.00 0.00 +0.196 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 -4.770 -1.408 0.732 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 -6.048 -2.190 0.927 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -6.162 -3.506 0.453 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.345 -4.225 0.641 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.423 -3.638 1.301 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.319 -2.332 1.778 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.137 -1.612 1.594 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 0.841 -0.180 2.843 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 1.019 -0.129 4.259 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 0.136 0.013 4.650 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.206 -0.013 2.152 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 2.741 1.443 2.128 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 3.979 1.470 1.216 0.00 0.00 +0.216 C ATOM 38 N LIG 1 3.674 1.420 -0.130 0.00 0.00 -0.315 N ATOM 39 H LIG 1 2.707 1.478 -0.418 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.129 1.481 1.633 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 4.692 1.495 -1.167 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 C LIG 1 5.311 0.130 -1.480 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 6.655 -0.097 -0.781 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 N LIG 1 7.816 0.045 -1.643 0.00 0.00 -0.281 N ATOM 45 H LIG 1 8.646 -0.495 -1.418 0.00 0.00 +0.152 HD ATOM 46 C LIG 1 8.107 1.180 -2.340 0.00 0.00 +0.401 C ATOM 47 O LIG 1 7.326 2.081 -2.603 0.00 0.00 -0.226 OA BRANCH 46 48 ATOM 48 O LIG 1 9.416 1.147 -2.688 0.00 0.00 -0.446 OA BRANCH 48 49 ATOM 49 C LIG 1 9.855 2.307 -3.404 0.00 0.00 +0.269 C BRANCH 49 50 ATOM 50 C LIG 1 11.363 2.299 -3.425 0.00 0.00 -0.010 A ATOM 51 C LIG 1 12.089 3.241 -2.685 0.00 0.00 +0.007 A ATOM 52 C LIG 1 13.485 3.236 -2.704 0.00 0.00 +0.000 A ATOM 53 C LIG 1 14.168 2.278 -3.450 0.00 0.00 +0.000 A ATOM 54 C LIG 1 13.458 1.323 -4.179 0.00 0.00 +0.000 A ATOM 55 C LIG 1 12.063 1.337 -4.171 0.00 0.00 +0.007 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 56 ATOM 56 C LIG 1 2.981 2.091 3.519 0.00 0.00 -0.005 C ATOM 57 C LIG 1 3.426 3.555 3.393 0.00 0.00 +0.008 C ATOM 58 C LIG 1 3.936 1.327 4.441 0.00 0.00 +0.008 C ENDBRANCH 36 56 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 59 ATOM 59 C LIG 1 1.043 -2.751 2.695 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.342 -4.117 2.869 0.00 0.00 -0.009 C ATOM 61 C LIG 1 -0.327 -4.251 4.253 0.00 0.00 +0.003 C ATOM 62 C LIG 1 -1.421 -5.325 4.303 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -1.162 -6.450 3.308 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -1.109 -5.936 1.867 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -0.642 -4.483 1.751 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 28