172719
  -OEChem-04262413513D

 55 55  0     0  0  0  0  0  0999 V2000
    4.8118   -1.9446   -0.1001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -2.3421    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -1.9264   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.7758   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    0.5411   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    0.4013    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    0.3236    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.5809   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.3812   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.4745    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412    0.0909    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    0.6212    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311    0.0898   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    0.5467    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2356   -0.2378    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4618   -0.2278   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    0.7638    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.3023   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7571   -0.5783   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    2.0630    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.0691   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    2.2960   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    1.2300   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.1911   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    1.5366   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    1.1480    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -0.5864    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -0.6538    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.0782    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.1814   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    1.5588   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -0.3457   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    1.3717   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.2490    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4967    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -0.8843    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    0.8432    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.0810   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.6105   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    1.0716   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7641   -0.6473   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -0.3719    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.3316    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3891    0.4860    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1476   -1.2250    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5659    0.7638   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3083   -0.9397   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7031   -1.5811    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9633    0.1349    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5975   -0.5552   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.9044    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899   -0.8744   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826    3.3076   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    1.4120   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -2.2751    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 18  1  0  0  0  0
  2 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172719

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
26
5
35
19
28
18
8
33
11
17
31
6
32
21
7
34
15
9
4
3
13
2
22
24
10
38
23
25
29
36
20
39
30
14
27
16
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
14 0.14
17 -0.14
18 -0.01
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
4 -0.65
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 17 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0002A2AF00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1328

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17989769999524734261
11135609 127 18042691774834982796
11638347 137 11671787070102652733
12082328 90 18410852137090006717
12089408 11 18273214189240376809
12730499 353 18260839211402029152
13533116 47 18272652320911657018
13617811 41 16443347554837942327
14251764 18 17775569732828939217
14251764 46 11743844668562135245
15152005 1 17482843268848984686
15183329 4 18201722842656674921
15510794 2 18041000657505701859
155225 1 15430038785932065292
16120349 18 18410855490467817757
1754908 1 11455884802767885133
1818759 1 17418095438891481143
20645477 70 18338520747344517594
21150785 3 18407760343865968433
21360442 33 17677323888983927738
21360442 67 18259705609733491586
21360443 126 18040438827658198875
21792934 111 10735880565058341819
232437 2 17775284994236174887
23523787 8 16082807741812679962
246663 6 16558753429909997009
33684 2 13398634962097191481
34797466 226 18040154024234509100
4073 2 18187370986167707754
59520647 119 18339642352047791887
67123 10 18408603682891957133

> <PUBCHEM_SHAPE_MULTIPOLES>
459.57
36.71
1.97
0.99
114.27
1.1
0.09
3.13
-8.39
-6.7
-0.1
-0.77
0.12
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.979

> <PUBCHEM_SHAPE_VOLUME>
279

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$