53223331
  -OEChem-05221304133D

 28 29  0     0  0  0  0  0  0999 V2000
    0.8526    0.6374   -1.7817 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.2103   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -2.7200    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.2252   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.8738    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.3515    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.5771    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    0.3906   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -0.4593   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.0943    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.1725   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.1238    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.0847    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.1446   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    1.1780   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    2.1412    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.8474   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -0.0218   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.0604    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.3241    3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -0.2631    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.9050   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.4473   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    3.1875    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    0.0452   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -1.0312   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    0.7518   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -3.6521    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223331

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 0.19
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 9 14 15 16 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032C1FA300000001

> <PUBCHEM_MMFF94_ENERGY>
65.9398

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18342179938615289118
11543360 7 18339374062493176484
12202030 40 17346036812948506983
12236239 1 17894346661692859257
124424 183 17418094291449319622
12491281 212 18260835873358079456
12500047 106 18342173336986511878
12553582 1 18047747393402252515
13464514 151 17129308550088009737
13538477 17 18187635933988638371
14993402 34 18260544507040096165
15219456 202 17275092959849370568
15279307 12 18113892732569553515
15342168 16 15575296357724601358
15669948 3 18334851736222683371
15775835 57 17748829596291647572
16752209 62 18336813286816421279
16945 1 18410845564792537377
18186145 218 17632007564088235665
18534176 82 18202290194709111069
19049666 15 17703508800736401986
19422 9 17822285764819747826
19868273 293 18408601457049040289
20645476 183 18040715870460319971
20871999 31 18340208582500567622
22112679 90 17895738673742022080
23175994 123 16845303734792734120
23402539 116 18272083868783843997
23493267 7 18407764728684744987
23526113 38 17489034751519245374
23557571 272 18198051684958749024
23559900 14 18202283589903763700
23598291 2 17749658610921306602
2748010 2 17981870141448985707
298252 57 18261401000706841744
3286 77 16271646818586301423
34934 24 17748825202719607884
474 4 17241618401847161852
53748568 43 17821727247425543530
6049 1 17845370110324007472
633830 44 17631434710130510457
77492 1 17822281379695003249
81228 2 18198045079694614867
8272917 22 16734383794939079265
84936 31 15502946194635792618
90525 40 18260830380131779023

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
6.7
1.92
1.43
3.66
1.02
-0.47
-1.07
1.79
-2.48
0.12
1.47
-0.1
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.191

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$