67858075
  -OEChem-05112417163D

 29 29  0     0  0  0  0  0  0999 V2000
    0.8340   -1.9119    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    0.1947    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.3414   -1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.1706   -1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.8833    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.4839    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.7678    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.2894    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -0.8649    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    1.6382    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.5410    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    0.6116    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.1691   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -3.1416    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    0.2313   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    0.1208   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    0.3520   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.8037    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.6217    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.4441    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.1320    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.3333   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -3.9443    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -3.2087   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -3.3178    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807   -0.8234   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.1375   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    0.9676    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.0743   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  3  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67858075

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 -0.14
14 0.28
15 0.66
16 0.06
17 0.71
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.03
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
6 6 7 8 9 10 11 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
040B6E9B00000006

> <PUBCHEM_MMFF94_ENERGY>
58.3859

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 8646474224743359021
10693767 8 18059847325412915119
10756046 5 18053102817828904125
11401426 45 18341327863836660680
11796584 16 14764349344982604245
12119455 92 17748821921390629486
12251169 10 8934995988777541505
12555020 224 18339933632286587726
12670543 26 18340768143978240437
12969540 114 18263066838153556204
13052359 8 18262237845115291514
13288520 33 16200435771139654173
13533116 47 18341888551350061146
13583140 156 17023193768226857408
14420673 8 9795812361422627060
14911166 2 18411981381710502449
14993402 34 18261397758259922416
15048467 5 13406797735477399436
15163728 17 16878794764031700575
16945 1 18411974759113531993
18186145 218 18339913913595651441
187816 3 18341896302821550792
19784866 140 18131632253620074823
200 152 16774081773617838344
20344682 1 17821723936348519957
20645476 183 17603868956973151042
20645477 70 18187925011089592370
20871999 31 18266176330088403838
21029758 11 18131069363501440024
21344244 181 17846510235147600679
21501502 16 18123187896802330049
21637258 2 15410605961292583221
22713019 99 18130790070325306558
2297311 6 9222961400144315520
23114952 82 17826500077320476759
231179 274 17530680996267361606
23402539 116 18201721734539703592
23402655 69 18340478968563043733
23419403 2 16985463047092835779
23493267 7 17603866719342493929
23557571 272 16877953741454235689
23559900 14 18270969046404512536
25147074 1 18125440800512222913
266924 87 18265896848008264380
2748010 2 18122903402479382681
2838139 119 16588008126635686597
2871803 45 18271806791600176644
3060560 45 18409158922360853783
3071541 37 18261671476251526571
33382 64 15554454002286525191
366044 4 18408603681963594530
3759504 43 17894914074175661531
4072396 5 18188192235380119688
4175511 318 17748826340700889500
4990 188 17917713495680596780
57003041 33 18335139778088559445
58779409 54 18268425926478689266
58779409 8 18336264660136151823
633830 44 18201712977127767457
69090 78 17775567550542408718
81539 233 17894628119700963970

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
9.69
1.9
1.07
1.69
1.82
0.38
-2.32
4.25
0.23
-0.5
-0.08
-0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.938

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$