57399206
  -OEChem-04162416183D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.0200    0.0436   -1.5738 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.1333    0.4799 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -1.4594   -0.1444 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.2679   -0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.8192    0.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    3.0454   -0.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.4033   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.8997   -0.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821   -1.6103   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.3970   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    2.0352   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -2.2822    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -2.0671   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.5996   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.7314    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.3263    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    1.6609    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -3.4111    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -3.1960   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    2.4583    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -3.8680    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.1205   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.7732    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.3548   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.5263   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.9347    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -1.5645   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.1074   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    2.9616    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.7797    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -3.9341    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -3.5534   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    3.1836    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -4.7472    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    2.5601    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399206

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 0.08
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 1.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.36
5 -0.65
6 -0.57
7 0.14
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 11 anion
6 10 14 15 16 17 20 rings
6 9 12 13 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
036BD7A600000001

> <PUBCHEM_MMFF94_ENERGY>
53.7383

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410289259043201413
108634 29 17980491375205831230
1100329 8 18123464140767655112
11370993 70 18262511602008845149
11578080 2 17461727194595137100
12156800 1 17548946276606943634
12553582 1 17833558890104298990
128993 33 9725333755526846667
13032168 30 18059019521973900513
13052359 8 18047749596730154080
13083527 12 18192129534800391858
13140716 1 18411707564544371202
14178342 30 18053939550799767344
14787075 74 18054788661270076925
14844126 61 16386478309805798386
14866123 147 18264192764832788938
17138139 8 17625516249517775887
20442098 301 17839184008845684195
20645477 70 18409444757156657373
21421861 104 18269006284403559929
21731516 1 17757282474192814339
22445834 79 18124329198166685153
2255824 54 18337123258795438116
23419403 2 13988265603630566376
23559900 14 18267857281472272281
238 59 18336283257465220042
257057 1 17686330972020628430
3052486 1 17908400791360383930
33824 294 18409167718522551575
34934 24 17989488541617538917
352729 6 18052832626169415900
3797600 57 17846213345542936290
5486654 2 18268997668514995700
6287921 2 18057598772615422074
6438718 38 17481725451563131022
6992083 37 17404871345290882753
7097593 13 17837221380505903200
81228 2 17761219113021430152
90316 7 17184753493918556851

> <PUBCHEM_SHAPE_MULTIPOLES>
413.32
6.5
4.64
1.21
5.33
1.52
0.13
-0.55
0.07
-4.24
0.76
0.2
0.09
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.154

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$