65400495
  -OEChem-05072419063D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5931   -1.5854    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -1.4986   -1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2586    0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8643   -0.0660    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.4038    0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2049    0.8752   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.3382   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2034    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -0.4231    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.0233   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    1.5172   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    0.4473    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.1393    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.4502    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6445   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    1.9693   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.9418   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.6931   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.7809    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    2.1422    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.4775    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -0.0562   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.3661    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.6273   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    2.2168    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.9929   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -2.4219    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65400495

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
27 0.5
3 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 10 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E5EEAF00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1343

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17968939828434285385
10702982 57 17631452448012535932
12326174 3 18341049627523688978
12423570 1 15516522152418966676
13024252 1 14420902667225488488
137420 1 12804902208237491112
13839132 238 17169248391381408580
14128692 85 17170684272021102906
15219456 202 18041266699657309828
16945 1 18116979164830029465
20653085 51 16269969023866635480
20653091 64 18339930307295630704
20711978 78 18271523113415831165
20711985 344 17046543770111102382
21061003 4 18054499214929309058
21922407 69 17703781535702455031
23235685 24 18338516472723592472
23552449 11 18410855417357954043
29004967 10 18056752144097626035
5084963 1 18192985139683447464
528862 383 18343863320496647650
528886 8 15051465954082900329

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.6
1.5
1.25
1.92
0.39
-0.22
-0.43
0.6
-1.14
-0.06
0.06
0.07
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.41

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$