REMARK Name = BDB038069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.562 2.694 -1.546 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.577 1.504 -0.685 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.325 1.467 0.220 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.950 1.573 -0.533 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.909 2.815 -1.341 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.310 2.885 -2.289 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.000 2.500 -2.597 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.998 3.267 -3.753 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.407 3.574 -4.689 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.788 3.799 -4.120 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.651 3.614 -3.424 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.715 2.862 -2.313 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.864 2.300 -1.895 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.215 1.896 -2.176 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.987 2.542 -2.305 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -7.364 -1.960 1.833 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -7.032 -1.000 0.831 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -8.010 -0.092 0.411 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.717 0.864 -0.579 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -6.444 0.952 -1.158 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -5.486 0.024 -0.751 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.350 -0.137 0.991 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -9.689 -1.056 1.908 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -5.769 -0.933 0.233 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -8.653 -2.056 2.364 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -8.968 -2.910 3.196 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -6.352 -4.182 1.412 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -6.381 -2.940 2.292 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -10.930 -1.188 2.500 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -11.909 -0.180 2.342 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -12.733 -0.212 1.045 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.942 0.460 1.141 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -14.308 0.655 2.064 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -14.876 0.437 0.043 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -12.353 -0.746 0.008 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 2.087 1.559 0.405 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 3.471 1.468 -0.270 0.00 0.00 +0.006 C ATOM 38 C LIG 1 4.590 1.480 0.793 0.00 0.00 +0.024 C ATOM 39 C LIG 1 5.805 0.624 0.421 0.00 0.00 +0.105 C ATOM 40 N LIG 1 6.059 0.715 -1.017 0.00 0.00 -0.328 N ATOM 41 C LIG 1 4.964 0.252 -1.894 0.00 0.00 +0.105 C ATOM 42 C LIG 1 3.614 0.238 -1.172 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 7.345 0.409 -1.504 0.00 0.00 +0.066 A ATOM 44 C LIG 1 8.313 -0.339 -0.799 0.00 0.00 +0.156 A ATOM 45 F LIG 1 7.999 -0.850 0.405 0.00 0.00 -0.203 F ATOM 46 C LIG 1 9.584 -0.600 -1.332 0.00 0.00 +0.074 A ATOM 47 C LIG 1 9.906 -0.107 -2.603 0.00 0.00 +0.016 A ATOM 48 C LIG 1 8.975 0.636 -3.322 0.00 0.00 +0.003 A ATOM 49 C LIG 1 7.715 0.889 -2.775 0.00 0.00 +0.026 A BRANCH 46 50 ATOM 50 C LIG 1 10.625 -1.387 -0.609 0.00 0.00 +0.247 C ATOM 51 N LIG 1 10.330 -1.835 0.660 0.00 0.00 -0.300 N ATOM 52 H LIG 1 9.355 -1.802 0.952 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 11.703 -1.619 -1.149 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 11.207 -2.767 1.361 0.00 0.00 +0.160 C ATOM 55 C LIG 1 10.432 -3.336 2.555 0.00 0.00 +0.240 C ATOM 56 O LIG 1 9.405 -4.002 2.419 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 10.840 -2.945 3.806 0.00 0.00 -0.255 N ATOM 58 H LIG 1 10.265 -3.283 4.567 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 11.539 -1.801 4.093 0.00 0.00 +0.219 C ATOM 60 O LIG 1 11.495 -1.303 5.215 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.275 -1.149 2.948 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.523 -2.140 1.823 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 46 50 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12