6465
  -OEChem-04192410363D

 27 27  0     0  0  0  0  0  0999 V2000
    1.3527    1.9726   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.3775    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.8838    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.3135   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.3616    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.1531   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.8301   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -1.0403    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.0997    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.5234   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.6182    1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.3244   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    1.0466    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.3092    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.5617   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1048   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.1809   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.0223    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.6536   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.2229    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -2.8092    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.7111    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.0598    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.3304    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -1.3299   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.3584   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.3875   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6465

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.3
2 -0.57
21 0.37
3 -0.73
4 0.12
7 0.45
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000194100000001

> <PUBCHEM_MMFF94_ENERGY>
25.8842

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17624130499504101325
12423570 1 16590878891197565638
13024252 1 12613913465032634190
137420 1 15254438265971001941
14817 1 9093456921314038009
16945 1 18334847320906768823
21922407 69 17560789997039293386
241688 4 17905309746288960098
2748010 2 18116154565706066054
5084963 1 17406273231158732816
528886 8 17825926162088773229
68250623 7 17192134773221269380

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
2.5
2
1.55
0.46
0.53
0.09
-0.68
-0.59
-0.03
0.47
-0.68
0.15
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.233

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$