57256200
  -OEChem-05072405383D

 29 29  0     1  0  0  0  0  0999 V2000
    0.1615   -0.9035   -1.6331 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.1429    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -2.3850   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.7750   -1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    1.0243    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.7460    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.5045   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.2438    0.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2214   -1.0367   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1944   -1.2572    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0564   -0.0120    0.0127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1420    1.4335    0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4421   -0.1610    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -0.0157    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    0.3931   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.0874    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.9067   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.4670    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.1719   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.3066    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -0.2889    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -1.0078    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.0456   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -3.1500   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    2.7187   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    0.9096    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.4616   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    0.1931    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -0.1797   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57256200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
15
14
13
4
12
5
2
6
7
11
3
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0369A90800000001

> <PUBCHEM_MMFF94_ENERGY>
26.587

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407764724632312217
11132069 177 18341890801163402634
12119455 92 17131830936961886060
12251169 10 18411419522715665216
12423570 1 10300214440869660735
12932764 1 18187634821945653472
13024252 1 16008744701823255308
13380535 76 18130792239542559335
13380536 53 18412553084696380068
14993402 34 18408884053128376669
15775835 57 18408886235230070192
15852999 172 17846510222430989935
16945 1 18343021090310582809
17804303 29 18272092737664118888
17846911 113 18130784534107239545
18175812 5 17917432068254383988
18511873 20 18334013921263011777
200 152 16515676746045017200
20510252 161 18201723890550106664
20511035 2 18125163994027864321
20645476 183 17823720721999249566
207724 885 18187081805892742185
21501502 16 18122912194324812525
23402539 116 18272927220230263749
23419403 2 16763320977870800757
23463225 33 18334295370475206346
23552423 10 17829329429564906629
23559900 14 18131081411501331566
265663 24 14620795976861556116
2748010 2 18051424971975455021
3250762 1 17543912300168718245
53655031 270 18335137557521675019
75552 356 18340770432931947963

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.49
1.65
1.01
3.16
0.29
0.16
-0.62
-1.46
-0.94
0.31
0.28
0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.778

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$