15605154
  -OEChem-06292407182D

189193  0     1  0  0  0  0  0999 V2000
    2.0000    2.0995    0.0000 Y   1  1  0  0  0  0  0  0  0  0  0  0
   12.2670    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -0.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    7.3545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4197    2.0500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5186    5.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8650   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.8066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9318    1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8650   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029    4.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    5.3762    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4368    1.7890    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3461    2.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009    4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8650    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4040   -0.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971   -7.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    5.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8650   -3.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2670    4.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5971   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8650   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3291   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2670    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7311   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2369   -1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9990    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4322   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9048   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5971   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5476   -2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8833   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5261   -2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1939   -2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4631    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990    7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    4.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    5.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    5.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    5.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292    3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    5.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    4.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    1.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    6.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    6.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    3.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2545   -4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6530   -4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0646   -2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8616   -2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3416   -4.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431   -4.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2680   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    4.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7436    4.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7311    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6699    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205   -5.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -6.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8091    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2077    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6699    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9570   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8650    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9707    0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6564    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2077   -6.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8091   -5.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6542    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0909   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6130   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2973   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7187   -3.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8006   -2.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0001    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1941    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340   -7.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0602   -7.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359    7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    8.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0001    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1941    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 75  1  0  0  0  0
  3 82  1  0  0  0  0
  4 48  2  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 55  2  0  0  0  0
  8 56  2  0  0  0  0
  9 58  2  0  0  0  0
 10 59  1  0  0  0  0
 11 59  2  0  0  0  0
 12 62  2  0  0  0  0
 13 64  2  0  0  0  0
 70 14  1  1  0  0  0
 14174  1  0  0  0  0
 15 67  2  0  0  0  0
 16 71  2  0  0  0  0
 17 76  2  0  0  0  0
 18 84  2  0  0  0  0
 90 19  1  1  0  0  0
 19187  1  0  0  0  0
 20 95  1  0  0  0  0
 20188  1  0  0  0  0
 21100  1  0  0  0  0
 21189  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 44  1  0  0  0  0
 23 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 45  1  0  0  0  0
 24 39  1  0  0  0  0
 24 41  1  0  0  0  0
 24 46  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 50 26  1  6  0  0  0
 26130  1  0  0  0  0
 27 49  1  0  0  0  0
 27 58  1  0  0  0  0
 27135  1  0  0  0  0
 28 51  1  0  0  0  0
 28 67  1  0  0  0  0
 28139  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29144  1  0  0  0  0
 30 64  1  0  0  0  0
 65 30  1  6  0  0  0
 30147  1  0  0  0  0
 31 60  1  0  0  0  0
 31 71  1  0  0  0  0
 31149  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32156  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33157  1  0  0  0  0
 34 84  1  0  0  0  0
 87 34  1  1  0  0  0
 34169  1  0  0  0  0
 35 78  1  0  0  0  0
 35175  1  0  0  0  0
 35176  1  0  0  0  0
 36 38  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 39  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 40 42  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 43  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 48  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 55  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 56  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47 59  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 49 52  1  1  0  0  0
 49 62  1  0  0  0  0
 49125  1  0  0  0  0
 50 57  1  0  0  0  0
 50 64  1  0  0  0  0
 50126  1  0  0  0  0
 51 53  1  6  0  0  0
 51 58  1  0  0  0  0
 51127  1  0  0  0  0
 52 54  1  0  0  0  0
 52128  1  0  0  0  0
 52129  1  0  0  0  0
 53 61  1  0  0  0  0
 53131  1  0  0  0  0
 53132  1  0  0  0  0
 54 66  1  0  0  0  0
 54133  1  0  0  0  0
 54134  1  0  0  0  0
 57 72  1  0  0  0  0
 57136  1  0  0  0  0
 57137  1  0  0  0  0
 60 67  1  0  0  0  0
 60 69  1  1  0  0  0
 60138  1  0  0  0  0
 61 68  1  0  0  0  0
 61 73  2  0  0  0  0
 63 70  1  0  0  0  0
 63 76  1  0  0  0  0
 63140  1  1  0  0  0
 65 71  1  0  0  0  0
 65 75  1  0  0  0  0
 65141  1  0  0  0  0
 66 78  1  0  0  0  0
 66142  1  0  0  0  0
 66143  1  0  0  0  0
 68 74  1  0  0  0  0
 68 80  2  0  0  0  0
 69 79  1  0  0  0  0
 69145  1  0  0  0  0
 69146  1  0  0  0  0
 70 81  1  0  0  0  0
 70148  1  0  0  0  0
 72 85  2  0  0  0  0
 72 86  1  0  0  0  0
 73150  1  0  0  0  0
 74 83  2  0  0  0  0
 75151  1  0  0  0  0
 75152  1  0  0  0  0
 77 82  1  0  0  0  0
 77 84  1  6  0  0  0
 77153  1  0  0  0  0
 78154  1  0  0  0  0
 78155  1  0  0  0  0
 79 91  2  0  0  0  0
 79 92  1  0  0  0  0
 80 88  1  0  0  0  0
 80158  1  0  0  0  0
 81159  1  0  0  0  0
 81160  1  0  0  0  0
 81161  1  0  0  0  0
 82162  1  0  0  0  0
 82163  1  0  0  0  0
 83 89  1  0  0  0  0
 83164  1  0  0  0  0
 85 93  1  0  0  0  0
 85166  1  0  0  0  0
 86 94  2  0  0  0  0
 86167  1  0  0  0  0
 87 90  1  0  0  0  0
 87 95  1  0  0  0  0
 87165  1  0  0  0  0
 88 89  2  0  0  0  0
 88168  1  0  0  0  0
 89170  1  0  0  0  0
 90 99  1  0  0  0  0
 90171  1  0  0  0  0
 91 97  1  0  0  0  0
 91172  1  0  0  0  0
 92 98  2  0  0  0  0
 92173  1  0  0  0  0
 93 96  2  0  0  0  0
 93177  1  0  0  0  0
 94 96  1  0  0  0  0
 94178  1  0  0  0  0
 95179  1  0  0  0  0
 95180  1  0  0  0  0
 96181  1  0  0  0  0
 97100  2  0  0  0  0
 97182  1  0  0  0  0
 98100  1  0  0  0  0
 98183  1  0  0  0  0
 99184  1  0  0  0  0
 99185  1  0  0  0  0
 99186  1  0  0  0  0
M  CHG  4   1   3   5  -1   6  -1  10  -1
M  ISO  1   1  90
M  END
> <PUBCHEM_COMPOUND_CID>
15605154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
25

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBgAAAAAgAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhn9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-oxomethyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[[(2<I>R</I>)-1-[[(4<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,16<I>S</I>,19<I>R</I>)-10-(4-aminobutyl)-4-[[(2<I>R</I>,3<I>R</I>)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1<I>R</I>)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate;yttrium-90(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methylol-propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C65H92N14O18S2.Y/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1+1

> <PUBCHEM_IUPAC_INCHIKEY>
DUSFGVAHRFYHFD-CEKOMBBOSA-K

> <PUBCHEM_EXACT_MASS>
1507.499211

> <PUBCHEM_MOLECULAR_FORMULA>
C65H89N14O18S2Y

> <PUBCHEM_MOLECULAR_WEIGHT>
1508.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Y+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[90Y+3]

> <PUBCHEM_CACTVS_TPSA>
540

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1507.499211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
100

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
70  14  5
90  19  5
50  26  6
65  30  6
32  73  8
32  74  8
87  34  5
49  52  5
51  53  6
60  69  5
61  68  8
61  73  8
63  140  5
68  74  8
68  80  8
72  85  8
72  86  8
74  83  8
77  84  6
79  91  8
79  92  8
80  88  8
83  89  8
85  93  8
86  94  8
88  89  8
91  97  8
92  98  8
93  96  8
94  96  8
97  100  8
98  100  8

$$$$
