REMARK Name = BDB013925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 -0.964 1.039 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.576 0.179 1.155 0.00 0.00 +0.240 C ATOM 3 O LIG 1 0.338 0.060 1.979 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.697 1.307 0.336 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.731 1.465 -0.634 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.086 0.410 -1.499 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -3.167 0.570 -2.379 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.882 1.769 -2.411 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.522 2.818 -1.572 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.272 -0.856 -1.520 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -2.451 2.668 -0.689 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -1.463 -1.732 -0.283 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.933 -1.378 1.825 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.989 -0.535 1.283 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.287 0.360 0.908 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.656 -2.507 2.218 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.380 -0.818 1.835 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -5.473 0.483 2.633 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.616 -1.786 1.860 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.280 -1.829 2.435 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.862 -2.756 2.274 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.346 2.356 0.425 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.532 2.096 -0.510 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.730 1.442 -0.063 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.720 1.099 -1.020 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.880 0.396 -0.640 0.00 0.00 +0.021 A ATOM 27 C LIG 1 5.097 0.028 0.691 0.00 0.00 +0.039 A ATOM 28 C LIG 1 4.174 0.415 1.656 0.00 0.00 +0.014 A ATOM 29 C LIG 1 3.549 1.455 -2.360 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.417 2.148 -2.780 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.018 1.111 1.282 0.00 0.00 +0.010 A ATOM 32 C LIG 1 1.411 2.470 -1.871 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 6.250 -0.812 1.115 0.00 0.00 +0.263 C ATOM 34 N LIG 1 6.750 -1.667 0.126 0.00 0.00 -0.186 N ATOM 35 H LIG 1 6.245 -1.833 -0.742 0.00 0.00 +0.176 HD ATOM 36 O LIG 1 6.660 -0.795 2.265 0.00 0.00 -0.269 OA BRANCH 34 37 ATOM 37 S LIG 1 8.024 -2.706 0.318 0.00 0.00 +0.043 S ATOM 38 O LIG 1 8.070 -3.448 -0.931 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 9.176 -1.972 0.789 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 7.458 -3.825 1.594 0.00 0.00 +0.218 C ENDBRANCH 34 37 ENDBRANCH 27 33 BRANCH 32 41 ATOM 41 O LIG 1 0.292 3.188 -2.209 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -0.001 3.337 -3.589 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8