REMARK Name = BDB060824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 2.068 0.044 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.066 0.746 0.417 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.448 0.425 0.170 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.798 -0.852 0.584 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.114 -1.303 0.391 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -4.986 -0.431 -0.168 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.573 0.792 -0.551 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -1.454 -1.635 1.311 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.331 1.271 -0.413 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.400 -0.315 1.014 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.574 1.673 -1.196 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -6.915 1.259 -1.357 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -7.864 2.093 -1.984 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.455 3.341 -2.447 0.00 0.00 +0.046 A ATOM 15 N LIG 1 -8.554 3.942 -3.018 0.00 0.00 -0.361 N ATOM 16 H LIG 1 -8.550 4.859 -3.441 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 -9.645 3.118 -2.926 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -6.144 3.801 -2.308 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -9.247 1.964 -2.289 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.225 2.950 -1.678 0.00 0.00 +0.013 A ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -4.548 -2.589 0.770 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -6.011 -2.669 0.973 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -6.382 -4.091 1.421 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -5.967 -5.066 0.448 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -4.541 -5.001 0.264 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -4.094 -3.607 -0.206 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 1.048 -0.436 1.425 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.807 -1.329 0.534 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 3.133 -1.658 1.093 0.00 0.00 +0.104 C ATOM 30 C LIG 1 4.315 -0.837 0.542 0.00 0.00 +0.123 C ATOM 31 N LIG 1 4.376 -0.836 -0.926 0.00 0.00 -0.293 N ATOM 32 C LIG 1 5.481 -0.457 -1.696 0.00 0.00 +0.282 C ATOM 33 O LIG 1 5.452 -0.600 -2.922 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 3.152 -1.262 -1.608 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.902 -0.795 -0.843 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 6.662 0.116 -1.062 0.00 0.00 +0.191 A ATOM 37 O LIG 1 6.692 0.411 0.269 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 7.906 0.945 0.568 0.00 0.00 +0.148 A ATOM 39 C LIG 1 8.680 1.014 -0.586 0.00 0.00 +0.022 A ATOM 40 C LIG 1 9.977 1.550 -0.502 0.00 0.00 +0.012 A ATOM 41 C LIG 1 10.444 2.000 0.740 0.00 0.00 +0.002 A ATOM 42 C LIG 1 9.645 1.907 1.885 0.00 0.00 +0.017 A ATOM 43 C LIG 1 8.349 1.362 1.827 0.00 0.00 +0.079 A ATOM 44 C LIG 1 7.874 0.478 -1.625 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 7.474 1.244 3.014 0.00 0.00 +0.245 C ATOM 46 O LIG 1 6.253 1.217 2.938 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 8.092 1.138 4.231 0.00 0.00 -0.325 N ATOM 48 H LIG 1 7.488 0.943 5.020 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 9.070 0.901 4.324 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 6