REMARK Name = BDB045512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.506 -0.235 -0.069 0.00 0.00 -0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.203 -0.335 -1.595 0.00 0.00 -0.014 C ATOM 3 C LIG 1 0.239 1.028 -2.293 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.081 -1.081 -1.963 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.330 0.799 0.741 0.00 0.00 +0.039 C BRANCH 5 6 ATOM 6 C LIG 1 -1.808 0.560 0.930 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -2.751 1.292 0.200 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -4.133 1.093 0.372 0.00 0.00 +0.127 A ATOM 9 C LIG 1 -4.615 0.121 1.279 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -3.649 -0.579 2.029 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -2.277 -0.356 1.867 0.00 0.00 +0.004 A BRANCH 9 12 ATOM 12 C LIG 1 -6.124 -0.172 1.468 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -6.871 1.094 1.943 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -6.740 -0.682 0.146 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -6.419 -1.266 2.528 0.00 0.00 +0.015 C ENDBRANCH 9 12 BRANCH 8 16 ATOM 16 O LIG 1 -5.055 1.791 -0.365 0.00 0.00 -0.470 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.688 3.128 -0.731 0.00 0.00 +0.393 C BRANCH 17 18 ATOM 18 S LIG 1 -6.079 4.155 -1.231 0.00 0.00 +0.001 S ATOM 19 O LIG 1 -6.911 4.423 -0.072 0.00 0.00 -0.171 OA ATOM 20 O LIG 1 -5.557 5.253 -2.027 0.00 0.00 -0.171 OA ATOM 21 C LIG 1 -6.996 3.096 -2.323 0.00 0.00 +0.198 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.568 -1.610 0.649 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 1.522 -2.666 0.040 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 N LIG 1 1.408 -3.901 0.852 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 1.312 -3.651 1.838 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 0.523 -4.358 0.621 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.007 -2.211 -0.009 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 O LIG 1 3.515 -2.103 1.324 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 3.339 -2.982 1.717 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 3.889 -3.171 -0.830 0.00 0.00 +0.045 C BRANCH 30 31 ATOM 31 C LIG 1 5.406 -2.895 -0.837 0.00 0.00 +0.074 C ATOM 32 C LIG 1 6.141 -3.489 0.367 0.00 0.00 +0.017 C BRANCH 31 35 ATOM 33 N LIG 1 5.627 -0.620 0.056 0.00 0.00 -0.315 N ATOM 34 H LIG 1 5.112 -0.993 0.852 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.751 -1.424 -1.054 0.00 0.00 +0.216 C ATOM 36 O LIG 1 6.079 -0.999 -2.159 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 5.844 0.810 -0.004 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 7.331 1.156 0.057 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 7.181 3.416 -1.114 0.00 0.00 +0.004 C ATOM 40 C LIG 1 7.597 2.660 0.138 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 18