23224173
  -OEChem-04262419403D

 54 53  0     0  0  0  0  0  0999 V2000
   -0.0341   -3.1235   -0.6529 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.7873   -2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.4104    1.3844 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.4772   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.7726   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.0672    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.5214   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.7071    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -1.2543    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    1.7862   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.5844    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.3928    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    2.9821   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.0177   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -1.5563    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    4.2790   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -0.5937    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.3907   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.7744    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    4.0634    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    4.7655    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -0.4882    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.2662    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -1.9669    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.3567   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.7152   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.6171    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.1243    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.1303   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.3863   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.0025    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.6084    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.3399   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.4171   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -2.2585    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.5139    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    3.1563   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.7399   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4611   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    5.0539   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.5197    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.2395    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    0.5655   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -0.4978   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.3460   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.9010    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -2.6419    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -1.9548    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    5.0251    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    3.4269    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    3.6194   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    5.7472    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    4.0869    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    4.8688   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23224173

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
47
45
59
49
50
46
67
18
6
7
30
35
3
16
34
58
66
44
25
60
63
43
24
56
65
54
39
38
32
9
33
2
48
19
64
57
22
53
51
40
41
20
28
42
31
29
13
4
37
62
10
23
26
17
61
55
11
36
12
15
27
5
8
21
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
14 0.91
17 -0.11
2 -0.9
22 0.91
3 -0.9
4 -0.9
5 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 14 anion
3 15 18 19 hydrophobe
3 16 20 21 hydrophobe
3 3 4 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
01625F6D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.012

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.709

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18200874101279356687
12166972 35 18271806860989391531
12516196 113 18334577927610083346
12788726 201 18189064114184539834
13134695 92 18334861627822535949
13590594 115 18409444774273742445
13899415 154 18334588948806874682
14713325 29 17906729207558715618
14955137 171 18410302418675290198
15927050 60 17833841843029534676
17980427 23 18200609011929940945
17980427 26 17979917438320255516
1813 80 18343027666158811814
20642791 35 18268441303337211580
21033648 29 17845637175944026739
21041028 32 18408884010110476284
21304253 13 18411981347282374416
23419403 2 17968077747157279421
23558518 356 17402055985643655956
23559900 14 18334856177614753755
23845131 108 17329425047974836488
69474 34 18408884048759530362

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
11.18
5.19
1.33
3.04
10.46
0.25
-9.29
-4.73
-2.9
0.15
0.32
-0.48
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.401

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$