22610618
  -OEChem-04262404213D

 33 33  0     0  0  0  0  0  0999 V2000
    0.7574   -1.0159   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -2.2954    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.4034   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.3296    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.3931   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.1077   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.6870    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.6417    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.9549   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -0.6467    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.4201    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.7402    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.3341   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    1.4397   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -0.6345   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    0.7523   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.4865    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.9434   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -1.6690   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.2548   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -2.7517   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -1.6000    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.6909    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.4376    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    0.0242    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    0.8035   -2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    2.0302   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    0.4638   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.4145   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.5201   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.1697   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    1.2968   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    2.8979    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22610618

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
21
63
56
15
46
40
59
22
16
26
7
8
28
19
27
43
14
35
51
3
53
50
39
58
6
11
52
41
67
47
45
36
33
24
31
2
69
5
29
4
68
66
32
38
65
55
17
20
18
54
13
10
44
34
62
30
23
37
9
60
25
57
48
42
49
61
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.09
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
2 -0.57
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
015902BA00000001

> <PUBCHEM_MMFF94_ENERGY>
45.1598

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409176527975470012
11132069 177 18412819175174050128
13583140 156 15936697063582953048
14250199 8 18195255407856700598
14251745 187 18341319093566150945
14790565 3 17984143648265768889
16945 1 18338234972198403211
17959699 21 18190175694369821957
1813 80 13542459869500686394
18186145 218 18188772738627872894
192875 21 18262512598963334666
19765921 60 18187078421506362739
20645476 183 17749389320940822994
20715895 44 17752466682114878445
23382010 3 18261385667853131183
23402539 116 18342163471716022174
23557571 272 18059866081545184574
23559900 14 18270110194157383562
2748010 2 17618498130926498899
3323516 105 18202275944107804289
353137 74 18265894657595717609
4028521 119 18410297999501693278
474 4 18040437659405540390
5262128 65 17702402683965785700
526903 126 18410858750231496160
537710 114 18413106147651013853
6992083 37 16827559510710929547
84936 31 15265624456795966490
9981440 41 18261673774723727122

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.32
2.2
1.24
3.68
0.05
-0.19
-1.15
3.33
-0.16
-0.4
0.52
-0.17
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.744

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$