160179
  -OEChem-09042102483D

 32 35  0     0  0  0  0  0  0999 V2000
   -2.1305   -0.5455   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.8569    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -0.7421   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.7338    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.6190   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.1885    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.1182    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.0731   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.3878   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    2.5854    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.8119   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0537    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -2.3277   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    3.2901    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.1935    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.3654   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.3282   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -0.8968   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.2197   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -2.3352   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.4131   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    3.0942    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    0.9588    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -3.2408   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    4.3737    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -1.2467    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    2.3725   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -3.3243   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    0.2355   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -2.5155   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -2.8676   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -3.8068    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 0.16
15 -0.15
16 -0.15
17 -0.15
18 -0.04
19 -0.15
2 -0.68
20 0.46
21 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
32 0.4
4 -0.62
5 -0.15
8 -0.15
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
5 1 11 17 18 19 rings
5 3 5 6 7 8 rings
6 4 5 6 9 10 14 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000271B300000001

> <PUBCHEM_MMFF94_ENERGY>
35.7769

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341051800608719150
10906281 52 18057334885677455717
10967382 1 18339640174028919252
11578080 2 17415811705110474369
11806522 49 18409165506925500540
12506688 2 18342457032308522112
12553582 1 18265605503291503603
12839892 36 17764287832114280344
12969540 37 18263358260395830534
13140716 1 18413674612590460753
13533116 47 18198903802940159595
14787075 74 18260831527367926026
14790565 3 17188137791131805908
14863182 85 17396990531627710095
14866123 147 17621039763907700361
15196674 1 18411417323544573542
15352361 1 18411416202600580159
15442244 35 18413390917216027545
15475509 84 18058471897070882401
15927050 60 17621881316016803924
17492 89 18267019642965280495
1813 80 17676775283651023092
19141452 34 18341614746630916505
19591789 44 16968866043714745980
20261772 1 17917987299988635782
20281475 54 18410578378956067357
20291156 8 18411980243359344759
20645477 70 18120359115751711095
21267235 1 18339931419655379687
221490 88 18336550537432605307
23366157 5 18114741658841903484
23379529 103 18128546976859613806
23402539 116 18337383843130270806
23557571 272 17986114003003061788
23559900 14 18411409635474395281
238078 22 18338807714782598638
2871803 45 18264203617476251446
3091708 16 8995900162543910536
314173 41 18410862040034020102
335352 9 18339641140681657741
3421961 26 18340205309893860577
34934 24 18339070484854988189
46194498 28 17676480709477526397
4921388 177 16515697658109172915
5104073 3 18341610408518522754
5486654 36 18335996315332829827
5902787 121 18408598149892599930
7364860 26 18269270325717963360
8809292 202 18335141968664272747
8863177 126 17969801841952067947
9709674 26 18263923413994691139

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
8.5
3.53
0.65
1.13
0.67
-0.03
-6.36
0.01
0.36
-0.33
0.16
-0.13
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.597

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$