92843
  -OEChem-06042102373D

 29 28  0     1  0  0  0  0  0999 V2000
    0.4127    2.4860    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.8614   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1353   -1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -0.1369    0.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.6931    0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.5497    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -0.0285    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.5697   -0.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1777   -1.9054   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -2.4046    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.0740    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.2986   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.1097    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.2054    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.4970   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -1.7828    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4550   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.2891   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -1.7753   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.9531   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -2.4988    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.0267    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -3.4256    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.4171    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -2.1700    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.9601    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    3.4626    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.3024    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.8205   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92843

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
5
8
4
7
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.57
13 0.33
2 -0.57
24 0.37
27 0.5
28 0.36
29 0.36
3 -0.57
4 -0.73
5 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00016AAB00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4572

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17255682993363480421
100427 49 18194691590272016267
12138202 97 18125433112362448748
12716758 59 18053106125159443762
14817 1 12850154636519020439
16945 1 18263099737586998127
20361792 2 18270400632335085495
20524608 308 18196934357822381494
20645476 183 17608119492800721302
20711985 344 18337939121950205395
20871998 184 18270686363592464935
23402539 116 18197764536419826525
23552423 10 17691412223401146511
23557571 272 18201166473068125348
23598294 1 18337390414134711674
257057 1 18268978946530675015
2748010 2 18267298931623535889
81228 2 18340498772060984361

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
4.19
2.99
1.04
3.31
2.12
-0.23
-2.98
-0.27
-1.27
0.36
-0.18
-0.33
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.977

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
