REMARK Name = BDB004236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.125 1.481 0.751 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.976 0.837 0.287 0.00 0.00 -0.300 N ATOM 3 C LIG 1 1.795 -0.613 0.238 0.00 0.00 +0.108 C ATOM 4 C LIG 1 0.826 -1.014 -0.870 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.592 -0.400 -0.682 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -1.234 -0.224 -2.080 0.00 0.00 +0.026 C ATOM 7 C LIG 1 -2.669 0.319 -2.035 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.373 -0.116 -0.816 0.00 0.00 -0.330 N ATOM 9 C LIG 1 -2.960 -1.415 -0.290 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -1.488 -1.370 0.145 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.478 0.971 0.056 0.00 0.00 +0.026 C ATOM 12 C LIG 1 0.862 1.660 -0.184 0.00 0.00 +0.108 C ATOM 13 O LIG 1 3.237 2.708 0.688 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -4.746 0.182 -0.848 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -5.750 -0.793 -0.798 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.107 -0.449 -0.838 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -7.510 0.889 -0.922 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -6.515 1.873 -0.958 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.160 1.520 -0.925 0.00 0.00 +0.023 A BRANCH 17 20 ATOM 20 C LIG 1 -8.980 1.296 -0.939 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -9.609 1.391 0.477 0.00 0.00 +0.068 C ATOM 22 C LIG 1 -11.100 1.717 0.317 0.00 0.00 +0.238 C ATOM 23 O LIG 1 -11.837 0.783 -0.475 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -11.238 0.386 -1.639 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -12.081 -0.259 -2.548 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -11.578 -0.686 -3.770 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -10.246 -0.480 -4.096 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -9.402 0.153 -3.183 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -9.879 0.568 -1.925 0.00 0.00 +0.003 A BRANCH 21 30 ATOM 30 C LIG 1 -9.337 0.232 1.437 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -10.053 -0.973 1.414 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.754 -2.003 2.311 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.731 -1.849 3.243 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.004 -0.663 3.278 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.305 0.367 2.384 0.00 0.00 +0.004 A ENDBRANCH 21 30 BRANCH 26 36 ATOM 36 O LIG 1 -12.370 -1.308 -4.689 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 -13.269 -1.375 -4.326 0.00 0.00 +0.292 HD ENDBRANCH 26 36 ENDBRANCH 17 20 ENDBRANCH 8 14 BRANCH 1 38 ATOM 38 C LIG 1 4.242 0.570 1.315 0.00 0.00 +0.181 C BRANCH 38 47 ATOM 39 N LIG 1 11.708 0.154 0.267 0.00 0.00 -0.222 N ATOM 40 C LIG 1 11.036 -0.547 1.229 0.00 0.00 +0.255 C ATOM 41 O LIG 1 11.411 -1.502 1.880 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 9.705 0.045 1.335 0.00 0.00 +0.050 A ATOM 43 C LIG 1 9.633 1.075 0.404 0.00 0.00 +0.050 A ATOM 44 C LIG 1 8.501 1.850 0.240 0.00 0.00 +0.019 A ATOM 45 C LIG 1 7.432 1.526 1.065 0.00 0.00 -0.028 A ATOM 46 C LIG 1 6.085 2.177 1.147 0.00 0.00 +0.120 C ATOM 47 N LIG 1 5.271 1.328 2.063 0.00 0.00 -0.286 NA ATOM 48 C LIG 1 6.209 0.405 2.750 0.00 0.00 +0.120 C ATOM 49 C LIG 1 7.503 0.483 2.004 0.00 0.00 -0.028 A ATOM 50 C LIG 1 8.648 -0.285 2.165 0.00 0.00 +0.019 A ATOM 51 C LIG 1 10.921 1.131 -0.284 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.192 1.929 -1.161 0.00 0.00 -0.270 OA BRANCH 39 59 ATOM 53 O LIG 1 15.301 -3.480 0.862 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.695 -2.456 0.559 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.080 -2.346 -0.659 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.057 -3.221 -1.167 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.024 -1.511 -0.917 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.123 -1.859 -1.677 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 13.048 -0.152 -0.214 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.156 -0.012 0.830 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.516 -1.313 1.527 0.00 0.00 +0.098 C ENDBRANCH 39 59 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 7