60693125
  -OEChem-04232405443D

 25 25  0     1  0  0  0  0  0999 V2000
    1.3083    0.5459    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.2058   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.5927    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -0.1414   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    1.8478    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.5746   -0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1487   -0.1004    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    2.0279   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.5921    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.0708    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.4560   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.4265   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -2.1189   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.1270    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.6511    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.0511   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.5656    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    2.5373   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    2.1195   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.6487    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -2.0116   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.9816   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -3.1749   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.6689   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    0.3548   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60693125

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
87
31
84
43
74
77
7
55
18
47
61
44
70
46
62
29
86
57
82
41
80
49
88
50
42
45
63
85
27
37
78
81
28
53
40
75
30
20
38
83
89
56
51
64
59
66
25
58
34
54
17
4
79
9
24
19
1
32
60
90
12
76
6
39
72
21
15
52
36
48
16
8
13
71
23
69
14
35
5
26
11
22
68
10
3
33
67
65
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.63
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.34
7 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039E1A8500000002

> <PUBCHEM_MMFF94_ENERGY>
43.1248

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341320150102121471
12173636 292 18340202007195904957
12592029 89 18336550430264515435
13380535 76 18413388722424539727
13675066 3 18273213114364481074
14115302 16 18271810150512430960
14252887 29 11602825644493912673
14325111 11 18338236067198688336
14897335 6 18342172241817661831
14993402 34 18334858320238788604
15669948 3 18198623435178807766
15775835 57 18187367644614254420
16945 1 17560532788453699395
18186145 218 18187920720464262028
18511873 20 18408601461655224442
19422 9 18114462365512991155
200 152 13542467544596447582
20233049 118 18272364257096736640
20279233 1 16558754541799877830
20645476 183 18335140924882004022
20645477 56 18341047544222119872
20653085 51 18334863865041489833
21501502 16 18265893747168009494
21524375 3 18411416198680048727
231179 274 17895186650290831925
23402539 116 18130781235593714973
23463225 33 18407755928454861450
23559900 14 18060701702514766648
23598291 2 18261392320936593902
2748010 2 17622991809733309915
474 4 17315077907549143404
58051976 100 18334576879643142742
6430166 295 18410289185901838345
69090 78 17846492655914353591
74978 22 18337392759323939756
93112 12 18338238270775406668
9939556 21 18335983181048369188
9981440 41 17397263206312189080

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
7.9
1.82
0.81
1.24
0.02
-0.05
-1.77
0.42
-0.55
0.25
0.53
0
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.419

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$