89253938
  -OEChem-12292206193D

 27 28  0     0  0  0  0  0  0999 V2000
    1.3499    0.0791   -1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.3822    0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.9062   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    0.9708    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -1.4452    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.2115    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.2374   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.6194   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.4746    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.1978    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.4161   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.5867    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.5939   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -0.7886   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895    1.3614   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.7781    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.0867    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -2.0363   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -0.1446   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -0.2556    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.4704   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.1937    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.8120    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.8845   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -1.5893    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.5921    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.1094    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89253938

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 -0.18
11 -0.01
12 0.18
2 -0.81
23 0.15
24 0.15
3 0.27
4 0.27
7 0.45
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 1 8 9 10 11 rings
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0551E83200000001

> <PUBCHEM_MMFF94_ENERGY>
9.8067

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15913329078738970536
10857977 72 18131070445769394445
11471102 22 16988563502642604802
11769659 78 17822561716974865946
12251169 10 17774998020424783216
124424 183 18130497561524995025
12897270 3 12901543554969333813
12932764 1 17894915139401150437
13296908 3 18334291006809714465
13705890 14 15719115772983073832
14350558 41 18040436568647403450
170605 34 12823299009133883148
18186145 218 13334735730196932373
19049666 15 17415855590922091613
19422 9 17530693116723054283
20201158 50 17703793608686848951
20279233 1 17917993867061611559
20281407 28 18341901774657189670
20361792 2 17676202502633200285
204376 136 15841258346575315278
20645464 45 17775284963126957195
20645477 70 15574432111541529834
20671657 53 15719387296689384174
20715346 28 17489875916284259045
21119208 17 15864065468672347731
21501925 9 18271239521051943869
22485316 2 18187078459991892872
232386 152 18334858341835022286
23402539 116 18200864107544781285
23402655 69 13190329171582076135
23559900 14 18200883855603610622
3248919 1 17917998277945830949
369184 2 15985110708480495053
57812782 119 17989768899591080819
69090 78 17418370299149090047

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.97
1.19
1.02
0.23
0.06
0.1
1.81
-1.79
-0.76
0.01
0.75
0.06
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.867

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$