10796774
  -OEChem-06042102483D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.5258    1.6137   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.1069    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.3903   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.1350    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3839   -0.7218   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.7510    0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8477    1.2647    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.2683   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -0.2771    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.4989    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.1458   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -1.5683   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.3659    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.8757    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.9599    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.8387   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -1.7830    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -1.9889   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.4787   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    1.0766   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -1.7816    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10796774

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
2
12
6
7
10
16
14
15
9
4
8
13
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
6 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A4BEE600000001

> <PUBCHEM_MMFF94_ENERGY>
7.8443

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18041290893524554102
14128692 85 17989492905140352614
14390081 3 12613047092814455590
20711978 78 17775558741385318396
20711985 344 18116425947256741573
21061003 4 17845943909829243106
21922407 69 16845016817696807635
23552423 10 18409730642742975348
24536 1 18261115217962380945
29004967 10 18337674242584760057

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.41
1.48
1.02
0.56
0.3
0.05
-1.4
-0.13
0.61
-0.04
-0.35
0
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.577

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
