58367772
  -OEChem-04262407563D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.3023    2.5684   -2.0594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.3233    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    2.7915   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -0.0629    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -1.1867   -1.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.3694    1.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -0.7578    0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.8123    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    0.3084    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.4310   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.9101   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.7983    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.7369    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.0219   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    1.6519    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.1752    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -1.2520   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.1874   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.3951    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.4015   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.7722    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -2.9397   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    1.7955    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -3.0857   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    0.7557    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -1.6814   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -1.5204   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.0750    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -1.0512   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.4543    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58367772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
19
21
16
15
4
14
22
20
12
8
17
2
7
3
9
10
11
6
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.21
10 -0.2
11 -0.15
12 0.05
13 -0.18
14 -0.11
15 0.65
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.57
20 0.78
21 0.72
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 0.33
5 -0.62
6 -0.62
7 -0.9
8 -0.05
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 cation
1 5 acceptor
1 7 donor
4 5 6 7 21 cation
5 4 8 9 10 11 rings
6 4 10 13 14 16 17 rings
6 5 6 12 18 19 21 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>
5

> <PUBCHEM_CONFORMER_ID>
037A9F1C00000001

> <PUBCHEM_MMFF94_ENERGY>
58.2054

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16972833636098864484
10989021 7 18336827584371951708
11578080 2 17387383892018893876
11680986 33 18046068421860566179
12236239 1 17748827393358682898
12422481 6 18120906629482395080
12553582 1 18260255348277339187
13132413 78 18411135814598573221
13140716 1 18338806727351694387
14181834 199 18263649626624325117
14347332 77 18117838799025827246
14614273 12 18047188557604656476
14955137 171 18195274190080547449
15196674 1 18340767134381162513
15536298 74 18270118044829709849
1601671 61 18263645057290811845
16945 1 18338234869430249001
17357779 13 18269255933419399653
17804303 29 18341611542695914755
1813 80 18333735714561260581
18222031 100 18341599451893802699
18769570 83 17459186292343886045
200 152 16732701623473470002
20600515 1 18412546539240190638
20691752 17 17531797073694904665
20905425 154 17764038255965100463
21029758 27 18260551134332700779
21033648 29 17489575754284976939
21267235 1 18412552032704140603
21501502 16 18196091273359869723
22182313 1 18043222791189327101
2297311 6 18342466907060964342
23366157 5 17898007081925429909
23402539 116 18412258415839014486
23419403 2 18127381588548457192
23557571 272 18270966743827151958
23559900 14 18200878357903481926
25147074 1 18198071468258511379
3071541 158 18408323315388977117
312423 11 18193285315575785187
335352 9 18411981356594573295
34934 24 18338231553663112803
350125 39 18410298030215479353
5104073 3 18268436905274545539
6442390 28 17333664777538076704
7364860 26 18126568053091209081
7495541 125 17459205108827386875
81228 2 18266757786939631666
9709674 26 18120091951442753755
9981440 41 17255399843365927161

> <PUBCHEM_SHAPE_MULTIPOLES>
402.38
8.03
2.75
1.17
1.56
2.19
-0.21
-4.65
0.37
-0.3
-0.69
0.47
0.62
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.34

> <PUBCHEM_SHAPE_VOLUME>
217.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$