104620
  -OEChem-10271507463D

 23 23  0     0  0  0  0  0  0999 V2000
    0.2600    1.0654    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.1940    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.0432    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0031   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.1253    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    0.6985   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.6730   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.0492   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.7762   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.5508   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.9146    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.8465    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.8718   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.8878   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.8319    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.9417    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    0.0781   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.4108   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    2.4024    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.3781   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -1.3806    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.6054   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -1.3631   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104620

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
6
5
8
12
7
4
10
9
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
10 0.18
2 -0.57
3 0.18
5 0.3
6 -0.04
7 0.05
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 1 2 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000198AC00000002

> <PUBCHEM_MMFF94_ENERGY>
1.3248

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17822303395829263859
12932764 1 17385718080727071819
13380535 76 18337106899238471498
14128692 85 18130508526745280622
14325111 11 18409166645112952403
15477762 27 18342174431955668326
170605 34 18187359995098314561
18186145 218 18040712537771218757
20645477 70 18412823569374383447
21040471 1 18194406825593054016
23402655 69 18411975854578216173
23552423 10 18339928121120463867
2748010 2 18192448556587146810

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.55
1.49
0.73
5.33
0.16
0
0.03
1.07
-1.76
0.1
0.19
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.839

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
