214356
  -OEChem-09292114383D

 39 41  0     0  0  0  0  0  0999 V2000
    0.3643   -2.8457    0.2254 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.5009    2.1573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.2279   -1.1097 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.4387    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.9638    0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.8974    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.0404   -1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.3054    0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.1580   -0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.9969    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.9947    0.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.1696    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.3510   -0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.2372    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    0.9505    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -0.1761   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.2358   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.3697    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -0.0997   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.3676    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.0977   -1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    2.9888    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    0.6382   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.2317   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.1290   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.6464    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.9422    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.8367    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.9702   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.7625   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.0099   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.4715    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    0.0089   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    2.6148    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.3867   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    4.9497   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.1350    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.7386   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -4.8545    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 12 22  2  0  0  0  0
 12 25  1  0  0  0  0
 13 23  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
214356

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
11
39
16
17
18
6
26
24
22
37
30
40
9
43
23
31
32
33
5
13
12
2
29
38
27
20
44
19
25
28
7
45
21
42
8
14
15
35
41
10
4
36
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.51
10 -0.71
11 -0.71
12 -0.57
13 -0.57
14 0.42
15 0.26
16 0.26
17 -0.14
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.04
23 0.04
24 0.19
25 0.37
26 0.37
3 -0.19
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 10 12 25 cation
3 11 13 26 cation
3 8 12 22 cation
3 9 13 23 cation
4 1 5 6 7 anion
5 8 10 12 22 25 rings
5 9 11 13 23 26 rings
6 17 18 19 20 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0003455400000001

> <PUBCHEM_MMFF94_ENERGY>
27.146

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.404

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269274560608406220
10863032 1 16225758597389441811
10871710 139 18341063912574827188
10930396 42 18049685725591751352
12035758 1 18265611168110495136
12553582 1 18269010798414161596
12592029 89 18113612352978658810
12788726 201 18340774758634142500
13140716 1 18268156533249750682
13149001 5 18195813096437890654
13911987 19 18335149721254237894
14790565 3 18339376200770451921
14943834 7 17761206618455014522
15439362 3 18124587841493616561
16752209 62 18338241458047224616
16945 1 18270137767319546030
17357779 13 18131057217217953564
1813 80 18060147547705243772
20600515 1 18200051632470110616
20691752 17 18271230695041844168
21421861 104 17976266733393086619
229495 10 16739219708717712416
23175994 123 18408892840652686805
23402539 116 18272090474622418870
23419403 2 17679891445780890329
23558518 356 17759237392997708363
23559900 14 18126834114095017167
238 59 18122887983710171023
266924 87 18266180517981886046
283562 15 18340207380374175752
3027735 51 18268435624893969780
3178227 256 18336837489252455915
3250762 1 17689437508748704346
34934 24 18199476454723659809
350125 39 17976831105186436611
57527452 28 15913056459705153190
70251023 43 17982740662395576575
7164475 11 18196652891709769388
7226269 152 18409157832177736186
7495541 125 18263086681240040999
81228 2 18129403539271838968

> <PUBCHEM_SHAPE_MULTIPOLES>
471.01
6.4
4.42
1.45
0.64
2.72
-0.02
-1.21
-2.52
0.88
1.26
-0.65
-0.3
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.772

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$