REMARK Name = BDB028854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 0.014 -1.285 0.00 0.00 +0.130 C ATOM 2 N LIG 1 -1.462 0.580 -1.020 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -1.806 0.889 0.282 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.952 0.766 1.169 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.287 0.538 -2.217 0.00 0.00 +0.139 C ATOM 6 C LIG 1 -1.710 -0.644 -2.990 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.215 -0.559 -2.711 0.00 0.00 +0.062 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.030 1.027 -1.185 0.00 0.00 +0.070 C ATOM 9 S LIG 1 0.890 2.651 -1.606 0.00 0.00 -0.038 S BRANCH 8 10 ATOM 10 N LIG 1 2.279 0.572 -0.853 0.00 0.00 -0.336 N ATOM 11 H LIG 1 2.975 1.303 -0.752 0.00 0.00 +0.147 HD BRANCH 10 12 ATOM 12 C LIG 1 2.575 -0.698 -0.218 0.00 0.00 +0.137 C BRANCH 12 16 ATOM 13 C LIG 1 6.840 -1.101 0.380 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.264 -1.388 -0.864 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.885 -1.264 -1.056 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.055 -0.856 -0.004 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.631 -0.556 1.237 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.010 -0.680 1.427 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.960 1.181 1.238 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.215 -0.259 0.967 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.283 -1.215 0.586 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.067 -2.732 0.378 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.556 -2.007 0.809 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.516 -0.725 1.093 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 O LIG 1 -2.225 -1.875 -2.478 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.226 -1.820 -1.502 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.225 1.471 0.594 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -4.277 0.520 0.210 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -4.352 -0.781 0.684 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -3.518 -1.406 1.307 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.652 -1.312 0.261 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -6.342 -0.298 -0.402 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -7.607 -0.533 -0.910 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -8.159 -1.808 -0.740 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.450 -2.822 -0.069 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.176 -2.577 0.444 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -5.522 0.947 -0.421 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.319 1.930 2.083 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -2.472 3.193 2.315 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -4.744 2.230 2.559 0.00 0.00 +0.009 C ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 9