REMARK Name = BDB028952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.494 1.773 -1.332 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.255 0.700 -1.708 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.142 0.425 -0.690 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.070 -0.674 -0.875 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.921 -1.314 -2.112 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.963 -0.921 -3.036 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.798 -2.428 -2.402 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.896 -1.014 -0.030 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.912 1.368 0.352 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.114 0.054 -2.889 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.884 2.190 -0.082 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.556 1.525 1.646 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.812 0.403 2.444 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.484 0.528 3.671 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.869 1.790 4.119 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.586 2.906 3.335 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.965 4.120 3.764 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.941 2.788 2.107 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.762 -0.698 4.457 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.582 -0.772 5.664 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.225 -1.769 3.740 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.543 -1.681 2.782 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.526 -2.575 4.272 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.555 1.958 5.289 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -6.667 2.915 5.437 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.460 2.388 -2.144 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.089 0.451 -2.665 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.978 0.096 -3.025 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.133 1.669 -2.007 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.786 2.179 -1.371 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.360 -1.012 -2.465 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.158 -2.221 -3.031 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.916 -2.532 -3.464 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.826 -1.687 -3.361 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.704 -2.213 -3.956 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.016 -0.433 -2.778 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.305 -0.103 -2.345 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 4.128 -0.717 2.534 0.00 0.00 +0.105 C ATOM 39 N LIG 1 5.513 -0.456 2.165 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 5.938 -1.148 0.933 0.00 0.00 +0.120 C ATOM 41 C LIG 1 6.212 -0.236 -0.299 0.00 0.00 +0.099 C ATOM 42 C LIG 1 4.905 0.260 -0.972 0.00 0.00 +0.142 C ATOM 43 N LIG 1 4.633 -0.697 -2.049 0.00 0.00 -0.312 N ATOM 44 C LIG 1 5.685 -1.699 -2.142 0.00 0.00 +0.109 C ATOM 45 C LIG 1 6.861 -1.033 -1.443 0.00 0.00 +0.057 C ATOM 46 O LIG 1 7.084 0.871 -0.003 0.00 0.00 -0.369 OA ATOM 47 C LIG 1 7.133 1.236 1.381 0.00 0.00 +0.176 C ATOM 48 C LIG 1 5.813 0.982 2.118 0.00 0.00 +0.112 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7