781112
  -OEChem-05052419563D

 28 29  0     0  0  0  0  0  0999 V2000
    0.6620    2.4837   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.8560    0.0603 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4380    1.2572   -0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.0399    0.0048 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4562    0.2513   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3356    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.6422   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -1.0752    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.6831    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -2.0529    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    1.2915   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1560   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.2229    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -0.3006   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -0.1667    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -0.6901   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -0.6231    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.8836   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.5550   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    1.6963   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.4088    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -2.4720    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -3.1023    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    0.5764    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.3587   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -0.1147    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -1.0455   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354   -0.9265    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  3  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
781112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 0.59
12 0.07
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.1
19 -0.07
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 0.91
5 0.09
6 0.13
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 12 13 14 15 16 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000BEB3800000002

> <PUBCHEM_MMFF94_ENERGY>
48.8784

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18259978249972516610
11287383 113 16805327716367250525
11315181 36 17489868263401448337
12107183 9 17339297614593564939
12236239 1 17917996079054236417
12516196 113 18342174475042335369
12596602 18 17275102851343650371
13464513 79 18342174466710616582
13544653 18 18334860476650078773
13685833 64 18260553342404749179
13862211 1 18409444761573158050
1420 363 18259989266431528250
14252887 29 18131078090842823502
14386348 63 17894354380223733651
14787075 74 18410855469145468416
14848160 23 17313103038124702642
14849402 71 17560230466228598104
14863182 85 18411708664515318566
15196674 1 18337671897479797231
15537594 2 18343016692554729119
17492 89 18048593725477062410
17834072 33 17988923387791668897
1813 80 18341345408989295789
19489759 90 15285357310681192751
200 152 18413105052924885889
20645477 70 18187363268322271441
21065198 48 17988928817083914507
21267235 1 18411424973540905638
212847 35 10447921789531916034
21521721 280 18341897445852648520
21623969 137 18333741225442586675
21641784 216 17968957300567481668
22224240 67 18341325678494541480
23035841 295 17917994966568230998
23402539 116 18410572855833775009
23557571 272 16877655743290074981
23559900 14 18262795306611944953
2871803 45 18187081711271761786
314194 84 18412543206424833131
33824 294 18334012766107194042
34797466 226 16128380427902174064
351380 180 8718823184819669059
351380 3 18201997729248706751
4340502 62 16949997041614292626
474229 33 18407759235790909810
5104073 3 18266734676190149896
5283173 99 17386558059970777877
542803 24 17132115745028397059
573450 72 17346599678004525483
5758199 1 18201719587514628120
59682541 35 18340481266380785496
602551 16 15697705008709255623
7495541 125 16878235250189447445

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
15.11
1.64
0.91
3.99
0.12
-0.01
-3.23
-0.38
-1.64
0.04
1.49
-0.08
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.406

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$