18950
  -OEChem-04182420183D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.6720    1.1275    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -2.5239   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -1.8646    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    0.6420    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.7787   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.6627    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.2570    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285   -0.9535   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1578   -0.1778   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6509    0.4849   -0.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5454    1.4491   -0.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4886   -0.3682    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.3301    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -1.1108   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.2053   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.7233   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    1.4031   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -0.2991    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.3311    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -2.4755   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.7641   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.6176    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    2.7562    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    1.5121    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00004A0600000001

> <PUBCHEM_MMFF94_ENERGY>
28.843

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.971

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17559099983032064902
16945 1 18337951315167134237
17990270 104 18334300893877047595
193761 8 18122349244060440718
20511035 2 18201155567513352958
21040471 1 18268716180468143135
23235685 24 18339359768187932892
23552423 10 18265899253147589727
241688 4 18121224177413975560
2748010 2 18265890259459561780
5084963 1 18202012040021539147
66348 1 18266461992673792227

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.23
2.41
0.77
2.41
0.04
-0.11
0.28
-0.46
-0.88
0.32
-0.21
0.06
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.504

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$