440024
  -OEChem-05211307563D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.3893   -1.3345   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.9302    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.0769   -0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.4241    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -0.1934    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.6300    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.1166   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    0.6970    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.0668    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.1646    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.1475    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.3871    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -0.1700    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.8971   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    1.5852   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.4069   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.5706   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    1.0090    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    0.5241    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  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 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
21
3
19
4
15
17
14
2
13
5
18
11
7
16
12
6
20
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.5
2 -0.65
3 -0.57
4 0.06
5 0.45
8 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 anion
3 2 3 9 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0006B6D800000001

> <PUBCHEM_MMFF94_ENERGY>
7.6878

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041281057954403233
12932741 1 18334577897613422519
12932764 1 18409732854551074918
14325111 11 18413109450522932585
14390081 3 18261105236500700005
15310529 11 18113617897717380858
19973954 147 18333454218152372693
20715346 28 18407761430160164124
21040471 1 18342455963025052662
23235685 24 17917997195445020624
29004967 10 18409172112321548784
3248919 1 18201715115788982568
369184 2 17989488519746602209
5084963 1 18261120672644609001
5460574 1 8718831976549002840

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.59
1.21
0.82
1.04
0.04
0.03
-0.45
-0.37
-0.2
0.17
-0.33
-0.03
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.85

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$