33166
  -OEChem-04202403333D

 23 23  0     0  0  0  0  0  0999 V2000
    0.9383   -1.7476   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    1.4975    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.3674    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6912   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    0.1791    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.4707   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.4740    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.3915    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    2.2565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    1.7014   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.2269   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.7501   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    0.5545   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1502   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -0.6557   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.6617    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.1533    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.5512    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    3.3285    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.3119   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.9056    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.9050   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.3203   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  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 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33166

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.28
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
5 0.17
8 0.39
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000818E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5964

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121491612047585093
16945 1 18338799030063463236
18185500 45 18272086144989520215
193761 8 18266459802420248068
20871998 184 17622727522588113406
21040471 1 17617940669920416480
23552423 10 18409735062095634980
241688 4 18122058711087165936
2748010 2 18267016159572028700
29004967 10 18334581290743139945
5084963 1 17840585130309563053
81228 2 17761207713771804562

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.4
2.35
0.9
1.35
0.03
0
-1.14
0
-1.94
0
0.8
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.97

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$