71464721
  -OEChem-05112418523D

 25 24  0     0  0  0  0  0  0999 V2000
    3.6176   -0.0500   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -1.1771    0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.4834    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.4151   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    0.1168    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    0.7628    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    0.0791   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.5012    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.0723   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.1868   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    0.2624    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.1346    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -0.4389   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    1.7446   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    0.8902    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    0.6869    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345   -0.1084   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.4503    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.0210   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -1.5888    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.1256   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.2003    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    1.0831    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -1.3836   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6793   -0.4917   -0.0999 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>
71464721

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0442771100000001

> <PUBCHEM_MMFF94_ENERGY>
24.2097

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18186519913303031469
12714333 28 10879992462619218142
13533116 47 18335134259667650730
1420 363 17530686506525760187
14251764 46 18409728465015208227
14729087 3 14979962437371076611
17834076 25 18411982468426691149
187816 3 15864069875398691485
20281389 69 18343301470086977169
20621476 8 17531242821393058261
20645477 70 18201724994794525630
20767249 213 9871747996461435747
220451 1 13984659261273508905
23035841 295 18114179739759332411
23402539 116 17775562057263588421
23521765 1 18341895198962058701
42788 4 18413389843083586005
8209 1 18410293618281662141

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
18.38
0.79
0.62
4.74
0.06
0
2.02
0.76
-0.67
0.05
-0.1
0.01
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.519

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$