5482518
  -OEChem-05102403293D

 32 33  0     0  0  0  0  0  0999 V2000
    5.3660   -2.0640   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.7205    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.1896    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158    0.6180   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.0585   -0.4875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    0.3668   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.5649    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.1416   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.6471   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.0712    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.8178    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.3872   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    1.5006    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    1.0566   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.9173   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -0.8425    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.2643    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    1.3184   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.0319    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    0.3831   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.3541   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -1.9612    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.7232    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.2821    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.4037    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    1.7679   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.8020   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    1.2182   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.9559    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    2.2091   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.5706   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -2.4585    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5482518

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
119

> <PUBCHEM_CONFORMER_ID>
0053A81600000001

> <PUBCHEM_MMFF94_ENERGY>
46.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.199

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339069489298581112
10299344 5 16515684437772236272
10912923 1 16200426996278660989
10968037 39 9799691506989862073
11089746 13 15410890786617896320
11315181 36 17967254213254127117
12091667 2 18202279208784057277
12236239 1 15864072074231685949
12516196 113 18410011048236328256
12616971 3 17132110247270071316
13073987 5 18130508531309299544
13167372 99 17489594415580163793
13288520 33 17894912949727146781
13533116 47 17203331074927164958
13685833 64 18411421700517285154
1420 363 18408324388729900277
14341114 176 18341617035426420705
14933364 13 18409449197878911264
15183329 4 18260545597808607504
15348495 7 18339642364129794873
17844677 252 18259990387365686820
18222031 100 16732983154047119181
18927931 339 17821451279462056555
19433438 28 18408601474250333241
19489759 90 18039870346298057177
20645477 70 18130790023671711758
21033648 29 18201139006272655049
21267235 1 17676776461521536211
21623969 137 18130793356007320142
220451 1 17561364015133849924
22061861 79 18343866601878061870
2297311 6 18113623365648858677
2303208 19 18409457976623187815
23035841 295 16950280706612691825
23081809 10 15841550777649724725
23522609 53 15575574435102684693
23536379 177 18130787845637807369
23559900 14 18335697273882018225
239999 70 18408041815064507618
2767999 5 15410895167020450865
29717793 49 14490467565703646522
300161 21 16988555831841615684
3004659 81 17603589638323198036
351380 3 16008744723282235105
3545911 37 18260828181398576381
4073 2 18261394502822535490
4325135 7 12035449432755802224
5104073 3 18058446517966243920
542803 24 15285358414118561645
59755656 215 18260266317618596587
9995097 60 18413107255715633647

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
20.17
1.49
0.89
1.32
0.25
0.04
2.13
1.95
-0.31
0.02
0.05
0.05
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.533

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$