REMARK Name = BDB038300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.475 2.401 -0.044 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.478 0.937 0.057 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -2.316 0.450 0.916 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.996 1.019 0.410 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.063 2.541 0.431 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.216 3.038 -0.434 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.800 2.644 -1.429 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.747 3.846 -2.119 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -8.075 4.481 -3.010 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.561 4.530 -2.047 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.484 4.083 -1.373 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.584 2.898 -0.747 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.718 2.179 -0.765 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.982 1.866 -1.479 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -8.733 2.341 -1.977 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.630 -2.821 -0.033 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -11.081 -3.080 1.352 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.599 -3.959 2.042 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -10.006 -2.306 1.785 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.457 -2.570 3.107 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -9.455 -1.264 0.986 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -10.017 -0.996 -0.266 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.518 0.054 -1.057 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -8.449 0.851 -0.625 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.867 0.543 0.606 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -8.368 -0.490 1.409 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -11.116 -1.820 -0.766 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.652 -3.669 -0.424 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -13.187 -3.565 -1.733 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -15.870 -1.032 -0.805 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -14.917 -2.111 -0.815 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.665 -2.565 0.060 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -14.161 -2.404 -1.929 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -14.274 -1.825 -3.005 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 0.056 0.548 1.258 0.00 0.00 -0.373 OA BRANCH 35 36 ATOM 36 C LIG 1 1.395 0.578 0.712 0.00 0.00 +0.122 C ATOM 37 C LIG 1 2.416 -0.351 1.412 0.00 0.00 +0.050 C ATOM 38 C LIG 1 3.386 0.831 1.550 0.00 0.00 +0.062 C ATOM 39 C LIG 1 2.266 1.788 1.119 0.00 0.00 +0.050 C BRANCH 38 40 ATOM 40 N LIG 1 4.511 0.748 0.600 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 5.498 1.794 0.912 0.00 0.00 +0.085 C ATOM 42 C LIG 1 6.407 2.176 -0.261 0.00 0.00 +0.023 C ATOM 43 C LIG 1 6.749 0.991 -1.172 0.00 0.00 +0.021 C ATOM 44 C LIG 1 5.479 0.221 -1.589 0.00 0.00 +0.023 C ATOM 45 C LIG 1 4.220 0.653 -0.826 0.00 0.00 +0.085 C BRANCH 43 46 ATOM 46 C LIG 1 7.853 0.128 -0.568 0.00 0.00 -0.043 A ATOM 47 C LIG 1 9.189 0.385 -0.934 0.00 0.00 +0.017 A ATOM 48 C LIG 1 10.180 -0.387 -0.356 0.00 0.00 +0.050 A ATOM 49 C LIG 1 11.630 -0.348 -0.529 0.00 0.00 +0.255 C ATOM 50 N LIG 1 12.146 -1.349 0.246 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.165 -1.982 0.964 0.00 0.00 +0.254 C ATOM 52 O LIG 1 11.273 -2.878 1.780 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 12.213 0.464 -1.224 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.897 -1.379 0.561 0.00 0.00 +0.049 A ATOM 55 C LIG 1 8.604 -1.659 0.954 0.00 0.00 +0.014 A ATOM 56 C LIG 1 7.581 -0.890 0.383 0.00 0.00 +0.005 A BRANCH 50 57 ATOM 57 C LIG 1 13.561 -1.591 0.472 0.00 0.00 +0.171 C ATOM 58 C LIG 1 14.125 -0.522 1.415 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.439 0.150 2.184 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.497 -0.398 1.411 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.884 0.281 2.054 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.397 -1.005 0.571 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.601 -0.790 0.671 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.839 -1.992 -0.430 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.403 -1.651 -0.801 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11