REMARK Name = BDB033185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.791 -0.971 -0.299 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.443 -1.304 -0.720 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.946 -0.726 0.626 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.609 0.775 0.601 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.839 1.024 1.030 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.810 0.129 0.392 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.482 -1.293 0.588 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.149 -1.552 1.298 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.378 -1.064 1.093 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.976 -1.186 -1.373 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.882 -1.770 -0.739 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.800 -3.111 -0.557 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.821 -3.853 -1.006 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.902 -3.402 -1.651 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.944 -2.066 -1.821 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.175 0.133 -1.690 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.324 1.245 0.490 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.788 1.100 -0.796 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.867 2.044 -1.269 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.442 3.083 -0.440 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.943 3.180 0.854 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.521 4.171 1.649 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.880 2.272 1.331 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.690 0.548 0.690 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.349 0.338 1.029 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.950 -0.534 1.795 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.732 -0.326 1.268 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.829 -0.185 2.788 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.581 -1.787 0.846 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.598 1.210 -1.527 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.159 1.664 -0.143 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.059 0.487 -1.019 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.516 0.288 -1.519 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.382 1.202 -0.825 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.716 1.194 -1.333 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.360 -0.194 -1.220 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.479 -1.234 -1.913 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.045 -1.143 -1.393 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.689 -0.181 -1.839 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.796 -0.002 -2.836 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.959 -1.009 -1.135 0.00 0.00 +0.059 S ATOM 42 O LIG 1 8.445 -2.238 -0.573 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 10.026 -1.008 -2.112 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.425 0.082 0.183 0.00 0.00 +0.106 A ATOM 45 C LIG 1 10.250 1.177 -0.093 0.00 0.00 +0.032 A ATOM 46 C LIG 1 10.641 2.034 0.943 0.00 0.00 -0.049 A ATOM 47 C LIG 1 11.499 3.231 0.659 0.00 0.00 +0.044 C ATOM 48 C LIG 1 10.181 1.786 2.243 0.00 0.00 +0.003 A ATOM 49 C LIG 1 9.369 0.683 2.515 0.00 0.00 +0.002 A ATOM 50 C LIG 1 8.994 -0.179 1.486 0.00 0.00 +0.028 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11