132306431
  -OEChem-06192423283D

 31 32  0     1  0  0  0  0  0999 V2000
   -5.2679    1.8182    0.3002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -1.1091    0.0923 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -1.6792   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.7076   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.4013   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -0.1688    0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    0.4267   -0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5465    1.7325    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.7917   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -0.4600   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.0182   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.9900    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -1.3290   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.0232   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    0.6148    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -1.7042   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.7324    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.7070    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -0.6346    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    0.5604   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    2.5985   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.6992    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    2.3783    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.2149   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.7462    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    2.0480    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.1337   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -2.7528   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -1.2990    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -1.1702    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -0.0540   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306431

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.57
11 0.12
12 -0.15
13 -0.15
14 0.62
15 0.18
16 -0.15
17 0.19
18 -0.14
19 -0.3
2 -0.19
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.48
6 -0.73
7 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07E2D5FF00000002

> <PUBCHEM_MMFF94_ENERGY>
49.0766

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17489295374102783641
11315181 36 18408041827421973321
12107183 9 17541370250976226600
12236239 1 18113901555070344692
12616971 3 17749394767180790084
13288520 33 18408603668951948927
13675066 3 17775001323323309480
13760787 5 17676209087071285532
13862211 1 18411979186855730590
14251752 14 17677041361169879925
14251764 18 18335138713463924288
15042514 8 18195529427519674199
15196674 1 18411418448747182576
15788980 27 17458062655631223612
17492 89 18048596224926320139
17804303 29 18341332274952780785
17834072 33 18335140925150685132
1813 80 17531534191890224686
19489759 90 17704070673043396241
200 152 17988923388398135429
21033648 29 16558455409933019586
21267235 1 18410017671534652771
21279426 13 18197220252172799070
21421861 104 17752199492119889714
21709351 56 18409160026537026133
23035841 295 18333730191924550882
23402539 116 18411414003724887877
23536379 177 17967250888648577712
23559900 14 18272644666890117232
23622692 118 17844233241598646919
26918003 58 18060136539687992800
3004659 81 18261116266751871046
335352 9 18410854352596721285
34797466 226 17417542422628079876
34934 24 18340201886989600311
351380 3 18040710355943877866
3545911 37 18343022164775301185
4214541 1 18411138039391781777
4340502 62 14908185265663018276
4463277 17 18410855469388327728
465052 167 18335425703036562474
5104073 3 18341619273383977057
542803 24 17821731636718550716
559249 180 18408881819935299803
59755656 215 18270685251892618686
59755656 520 17095243623229252555

> <PUBCHEM_SHAPE_MULTIPOLES>
363.91
14.06
1.78
0.72
10.63
0.17
-0.01
-1.72
2.03
-1.69
0.02
0.46
0.03
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.458

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
