67521363
  -OEChem-04242421373D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.7551    2.3119   -0.3219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.0957    1.4741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    1.6594    0.9805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.1087   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -1.1174    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -2.0728    0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.5503   -1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.8334   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.2670   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.3645   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.3660   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.2077    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -2.5731   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.7710   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.9781    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.0772    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.3408    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    2.5785    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    2.6292   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -1.0881    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    1.2973    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.6554   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.5719   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.6479   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -3.2867   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -3.9948    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -2.3983    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.2740    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    3.4750    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    3.5704   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.9957    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67521363

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 0.17
11 -0.15
12 0.09
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.34
20 0.63
21 1.3
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.5
4 -0.36
5 -0.65
6 -0.57
7 -0.62
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 20 anion
6 7 10 12 17 18 19 rings
6 9 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
04064B5300000001

> <PUBCHEM_MMFF94_ENERGY>
65.5424

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16482504643021941942
10382601 240 17968364728667230448
11640471 11 18264485251145166908
12156800 1 14247651584765097009
12202030 40 13623520285931322199
12403260 363 18341320116227303279
12633257 1 18263629710998000194
13140716 1 18411142415815561999
13583140 156 17603588547633392289
13764800 53 18128547156904516887
13965767 371 18334858277437308933
14178342 30 18190730032913593544
14223421 5 18262793107118911630
14251757 17 17698484127730643612
17093844 170 16895675364327372644
18981168 100 17773620327923218427
192875 21 18268972255330135989
201361 129 18263358256506863016
20510252 161 18126573550871140903
20715895 44 18191852458714627309
21330990 113 17692815887528284886
21427221 339 18334846221648160400
21524375 3 18272370832976509823
22749437 52 18343580716276146373
23493267 7 18199479920582575286
23559900 14 18201449047092558919
3084891 8 9863115713761468362
3797600 57 17832143101564305778
392239 28 17036693803751866856
474 4 18199749146555274131
6333272 397 18412830166396332711
7097593 13 18261662723382373410
7832392 63 18410290333132801554

> <PUBCHEM_SHAPE_MULTIPOLES>
387.76
6.4
3.33
1.43
1.92
0.1
-0.21
3.34
-1.76
0.71
-0.23
-0.7
-0.05
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.491

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$