71571543
  -OEChem-05042400393D

 25 24  0     0  0  0  0  0  0999 V2000
    3.5271    0.1418    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    1.2443   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.6519   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.1144    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    1.2920    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.6755    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    0.1398    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.5286    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    0.0240    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0084    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.5530   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.5541   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768   -0.0015   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.5444    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -1.0154   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.4658    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    0.5363    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.5562   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.0512    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    1.7453   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.0366    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -1.5807   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.5816   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -0.5212   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    1.4487    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571543

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
9
25
17
10
18
2
23
6
20
24
12
15
26
19
13
4
22
16
8
7
3
5
14
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.07
11 -0.07
12 -0.07
13 -0.07
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.15
4 -0.15
5 -0.53
6 0.28
7 0.28
8 -0.07
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0444185700000001

> <PUBCHEM_MMFF94_ENERGY>
24.39

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18201999941557758095
12714333 28 18343582949563850498
13533116 47 16950553347580127546
14123238 8 17917992780376999670
1420 363 12973606616532258705
14251718 22 18409448102635714667
15048467 5 18410011039498440796
15242439 84 16272205310020849507
15501527 16 18334856096026003949
17834072 33 18272930565804006974
17834076 25 18411698789847031483
187816 3 15482671286287701607
20281389 69 18410008819074474817
20621476 66 18410296883121633705
20645477 70 17775010025407586998
20767249 13 9223230753947901839
20767249 213 18335421278797923159
21130983 4 18114185250292089332
220451 1 17418094321430162655
23402539 116 17846208965119295743
23521765 1 18341892995617540027
42788 4 18410291410684328651
4463277 17 18410855460144278377
8209 1 18201718457220856127

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
17.56
0.92
0.63
0.36
0.16
0.01
4.31
0.22
0.01
0.04
-0.15
0.02
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.013

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$