REMARK Name = BDB033340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.201 -2.196 0.195 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.805 -1.217 1.097 0.00 0.00 +0.168 A ATOM 3 N LIG 1 -3.277 -1.200 2.365 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.092 -2.200 2.749 0.00 0.00 +0.128 A ATOM 5 C LIG 1 -4.635 -2.151 4.142 0.00 0.00 +0.088 C ATOM 6 N LIG 1 -4.481 -3.213 1.964 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -4.026 -3.182 0.697 0.00 0.00 +0.162 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.894 -0.201 0.715 0.00 0.00 -0.311 N ATOM 9 C LIG 1 -0.492 -0.484 0.491 0.00 0.00 +0.115 C ATOM 10 C LIG 1 -0.234 1.020 0.775 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.282 1.921 -0.460 0.00 0.00 +0.025 C ATOM 12 C LIG 1 0.975 1.691 -1.313 0.00 0.00 +0.085 C ATOM 13 N LIG 1 2.153 1.236 -0.545 0.00 0.00 -0.300 NA ATOM 14 C LIG 1 2.170 1.844 0.788 0.00 0.00 +0.085 C ATOM 15 C LIG 1 0.992 1.339 1.637 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -1.553 0.912 1.573 0.00 0.00 +0.115 C BRANCH 13 17 ATOM 17 C LIG 1 3.382 1.506 -1.323 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 C LIG 1 4.736 0.988 -0.770 0.00 0.00 +0.132 C ATOM 19 O LIG 1 5.231 1.853 0.254 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 6.617 1.627 0.550 0.00 0.00 +0.180 C ATOM 21 C LIG 1 7.004 0.133 0.646 0.00 0.00 +0.102 C ATOM 22 C LIG 1 5.756 -0.735 0.810 0.00 0.00 +0.025 C ATOM 23 C LIG 1 4.701 -0.463 -0.269 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 24 N LIG 1 7.732 -0.326 -0.568 0.00 0.00 -0.189 NA ATOM 25 H LIG 1 7.235 -0.250 -1.455 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 S LIG 1 9.342 0.123 -0.755 0.00 0.00 +0.029 S ATOM 27 O LIG 1 9.668 1.116 0.242 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 9.486 0.399 -2.169 0.00 0.00 -0.158 OA BRANCH 26 29 ATOM 29 C LIG 1 10.215 -1.400 -0.399 0.00 0.00 +0.181 C ATOM 30 C LIG 1 10.011 -1.885 1.020 0.00 0.00 +0.029 C ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 8 BRANCH 1 31 ATOM 31 O LIG 1 -2.802 -2.312 -1.108 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.178 -0.494 -2.091 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.007 -1.256 -1.968 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -1.935 -1.009 -2.841 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -2.010 0.011 -3.789 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -3.171 0.763 -3.891 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -3.250 1.736 -4.806 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.261 0.511 -3.068 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.031 0.206 -0.589 0.00 0.00 -0.295 N ATOM 40 C LIG 1 -5.420 -0.801 -1.351 0.00 0.00 +0.250 C ATOM 41 O LIG 1 -5.894 -1.923 -1.527 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.428 0.021 -0.141 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.562 -1.061 0.930 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -8.392 -0.218 -1.307 0.00 0.00 +0.028 C ENDBRANCH 39 42 BRANCH 39 46 ATOM 45 C LIG 1 -5.362 1.747 1.287 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -5.355 1.460 -0.209 0.00 0.00 +0.105 C ENDBRANCH 39 46 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11