REMARK Name = BDB033190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.005 -0.771 1.921 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.517 -0.903 0.579 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.203 -0.247 1.073 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.117 -1.224 1.559 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.002 -1.314 0.523 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.683 -0.026 0.294 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.788 1.134 0.465 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.658 0.806 0.101 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.091 0.295 2.221 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.298 -1.642 1.773 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.342 -0.819 2.369 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.649 -0.047 3.439 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.901 -0.106 3.908 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.885 -0.871 3.424 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.546 -1.639 2.371 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.952 -2.425 0.699 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.527 -2.096 -1.131 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.953 -2.886 -0.121 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.332 -4.225 0.019 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.303 -4.763 -0.827 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.862 -3.970 -1.826 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.778 -4.498 -2.647 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.474 -2.647 -1.998 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.913 0.363 -1.063 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.068 -0.717 -1.371 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.944 -0.595 -1.854 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.329 1.715 -1.217 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.596 2.142 0.058 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.326 2.789 -1.647 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.414 0.265 -1.206 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.176 0.214 -0.320 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 2.904 0.097 1.115 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.796 1.330 0.804 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.874 1.456 1.748 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.900 0.462 1.622 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.549 0.495 0.231 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.478 0.389 -0.858 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.332 1.374 -0.632 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.268 1.777 0.053 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.755 2.616 0.333 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.886 1.868 0.494 0.00 0.00 +0.062 S ATOM 42 O LIG 1 9.156 0.891 1.526 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.136 3.275 0.735 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.719 1.433 -1.010 0.00 0.00 +0.147 A ATOM 45 C LIG 1 10.039 0.112 -1.327 0.00 0.00 +0.146 A ATOM 46 C LIG 1 10.690 -0.174 -2.533 0.00 0.00 +0.047 A ATOM 47 C LIG 1 11.064 0.858 -3.396 0.00 0.00 +0.004 A ATOM 48 C LIG 1 10.778 2.180 -3.064 0.00 0.00 +0.002 A ATOM 49 C LIG 1 10.106 2.470 -1.875 0.00 0.00 +0.032 A BRANCH 45 50 ATOM 50 O LIG 1 9.656 -0.938 -0.540 0.00 0.00 -0.493 OA ATOM 51 C LIG 1 10.773 -1.460 0.185 0.00 0.00 +0.277 C ENDBRANCH 45 50 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12