67477110
  -OEChem-05052405033D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8551   -0.4224   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -1.1320    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.5818   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    0.9426    0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.1365    0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    0.2595   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1125   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    0.0189   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.6218   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -1.4884    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -0.4058    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.6417    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.1131   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.4814   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.6238   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.4303   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -2.2768   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.7136   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.5141    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -1.0859    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67477110

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
11 0.66
14 0.15
2 -0.57
20 0.5
3 0.31
4 -0.23
5 -0.42
6 0.05
7 0.18
8 -0.3
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 11 anion
5 3 4 5 6 8 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>
1

> <PUBCHEM_CONFORMER_ID>
04059E7600000001

> <PUBCHEM_MMFF94_ENERGY>
4.0933

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16845572036767040413
10857977 72 17274821354891985717
11062470 55 16515405153307948262
11769659 78 18261385685149025423
12162725 195 11527948967346334251
124424 183 18201717358505761485
12897270 3 16298106479740112654
12932764 1 18113901533026023461
14128692 85 18261673761300384159
177051 138 18343021107543446519
20201158 50 16298107562377826434
20281407 28 18409163333587743619
20645464 45 14333129671750054365
21028194 46 8286197270875586989
21293036 1 13912324598937247303
22485316 2 18187357731571376271
23402539 116 15140949656654510646

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
5.81
1.17
0.95
0.46
0.24
-0.04
2.59
0.34
-0.33
-0.23
-0.01
-0.11
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.568

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$