70929081
  -OEChem-04252401523D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.9336    0.6576   -0.0626 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.4585   -0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.2010   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -0.5320    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    1.2911   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.2242    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.9941    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -1.7614    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.9889    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.0031   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.8524    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2259    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.7051   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    1.1505    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.3717   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.8674   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.8754   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.1617    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.5341    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -2.9391    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -1.8433   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    1.4690    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    2.6944    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.0194   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.6845    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -1.3103   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    1.9882    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70929081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 0.19
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.17
4 0.31
5 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
6 2 3 4 7 8 9 rings
6 6 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
043A4AB900000001

> <PUBCHEM_MMFF94_ENERGY>
37.9045

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334860502388194948
11471102 20 18260831462569065206
11543360 7 16916509271590677436
11715629 250 18334008384908034956
12236239 1 18343299232392853575
12346645 44 18411138069192516476
13760787 5 18342172233712634263
14144814 61 18341332193348239835
14897335 6 18409448119942054458
15342168 16 17896047696491497548
15442244 35 18123189000577191882
15536298 74 18341895186557120326
15669948 3 17846208986378146871
15775835 57 18412267250354321932
16945 1 18188207585746625130
1813 80 17978232660780155318
18186145 218 18260830393032563902
19026448 4 17458629973998875507
19050596 39 18411415102956947282
19422 9 18343301444443630823
20279233 1 16298390149550730251
204376 136 18042409200129644836
20559304 39 18270398278882573442
20645476 183 18342737459708936287
20645477 70 18336546019159028799
20871999 31 17346029112483472743
21267235 1 18340496568716686359
21499 59 18262238931931180678
21524375 3 18337390552048366238
21639500 275 18334285492119062468
2255824 54 18335421210569661114
22854114 111 18335422357061593784
23048698 100 18409731725122239283
23402655 69 18412263908806514181
23559900 14 17775001246241050486
2748010 2 18115889549424309298
4340502 62 17821733840801730059
474 4 18260833751781599596
5104073 3 18334579040364919867
57096353 35 18343014540627953143
6333272 397 18263927820520256608
633830 44 18411703231339029796
7364860 26 18341333301935209294
77492 1 18343017757526938695
84936 182 18342737438281656960
9981440 41 17979909733955417776

> <PUBCHEM_SHAPE_MULTIPOLES>
296.44
7.94
1.93
0.87
2.75
0.01
-0.02
-3.44
-0.62
-2
0.32
0.06
-0.02
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.417

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$