25760718
  -OEChem-04252420533D

 45 47  0     0  0  0  0  0  0999 V2000
   -2.1247   -1.6377    0.7928 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -2.2533   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    4.7677   -0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    3.1866   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.8148    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.0676    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.0890   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.1084    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.6104    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    2.4991   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.5025    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -1.0425    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.2941    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -1.3239    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.4405    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -1.7102    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    0.9845   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.4923   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.2023    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.5619    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272   -1.0040    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870    0.3259    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.2594    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.1228   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.7156   -2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -2.0314   -3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.8153   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    1.0729   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.3183    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.5481    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    2.8066    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.0860    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -2.7484    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    2.0237   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -1.8407   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.2953    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0862   -1.5022    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    0.8592   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -0.1662    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.0701   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -2.6743   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    5.4053   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -3.7684   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.5207   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.9791   -3.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25760718

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
62
59
69
73
16
88
75
67
55
41
81
40
35
68
47
42
77
54
63
57
48
74
58
87
38
43
34
53
92
37
49
82
85
29
24
44
18
4
12
13
51
84
64
65
31
5
22
86
80
89
90
93
61
66
45
71
2
83
36
3
78
56
46
50
27
20
21
70
8
17
28
33
76
72
30
19
7
39
52
25
10
79
32
11
23
91
60
6
15
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 0.06
11 0.03
12 0.04
13 0.23
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.42
25 -0.29
26 -0.3
29 0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
42 0.5
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.09
7 0.14
8 0.33
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 18 anion
5 1 5 8 12 13 rings
6 11 14 15 19 20 23 rings
6 12 13 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
018913CE00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7726

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17775278392438853080
11112662 9 15554445215010160958
11578080 2 14116706171173789473
12128747 34 17272853104725208617
12156800 1 11195934788514965492
12236239 1 16588022381500584539
12617007 42 18337685134679728039
13533116 47 16558748971628812579
140371 6 18412834581411794873
14863182 85 17917719027783194334
14955137 171 18335417984600348424
15219462 58 17320656589378203802
15420108 30 17909816966838271824
15664445 248 18335712611078161942
17980427 23 18195228130471508472
1813 80 18335426729164266809
1979834 28 18131070450043282346
20600515 1 18260829272035569480
21033648 29 18058424583431295281
21033650 10 17315931961294311886
21285901 2 18198342857913338054
21860390 5 18334858371952515252
2260408 40 17916049930815421275
23557571 272 18191304884263505684
23559900 14 18271824418699893207
3411729 13 17897163735443987472
4340502 62 16988835094995019610
5104073 3 18042131015667706433
57527306 92 18114752633369393540
621550 34 18200019656586064306
67856867 119 18189893309155547401
7399639 24 18200015250070840562
81228 2 18045510707440831696
9841814 1 18040999561355299737
9981440 41 17323238590050807585

> <PUBCHEM_SHAPE_MULTIPOLES>
516.33
11.32
3.68
2.33
15.02
3.96
1.73
-3.47
-5.12
-2.69
3.42
-3.12
-0.92
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.609

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$