131750884
  -OEChem-03242302153D

 31 34  0     0  0  0  0  0  0999 V2000
    1.0381   -1.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -0.7879   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    3.1807    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -1.3585    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.8416   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    0.5652   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.5929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.8286   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.5783    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.0585   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.3239   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -1.8329    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.5331    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.7127    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.6541   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.7413   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.4452   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.4094   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -2.7568    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -2.6023    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.8563   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.2442   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.6812    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1932    0.1985   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    1.0239   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.0238    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750884

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 0.14
11 0.08
12 0.81
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.23
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.36
4 -0.57
5 -0.53
6 -0.09
7 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 6 7 8 10 rings
6 2 6 7 9 11 12 rings
6 8 10 13 15 19 20 rings
6 9 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07DA5BE400000001

> <PUBCHEM_MMFF94_ENERGY>
66.7667

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18267888166824385455
10967382 1 18410575114764799238
12011746 2 18411134728013896039
12107183 9 17691408512058858019
12236239 1 17989487437657573079
12553582 1 18337093623188864267
12788726 201 18261951830336420168
12916748 109 8935003685031855758
13140716 1 18194683898170433097
13288520 33 18411983541883886526
13533116 47 13613975370067591772
13583140 156 14405180643011754311
138480 1 15095925338028280577
13862211 1 18411415116053040479
14115302 16 17822018652245375279
14790565 3 18410299073412841657
15099037 51 18410291424233953383
15196674 1 18410574032417216391
15536298 74 18342175609171969368
16087824 20 18265615378144744181
17492 89 18050848020619377615
1813 80 17530682121643979620
19141452 34 18201999962595043791
200 152 18131630106220972091
21029758 11 18412824698707994073
21236236 1 18340768131563148481
21267235 1 18410301297725625682
21279426 13 18265330608526333725
21421861 104 18042681693918653866
21792934 111 18340474599911566529
221490 88 18118972635324877179
2297311 6 18341903948406637350
23366157 5 17825664727392996948
23402539 116 18272082799437045063
23557571 272 18272657796847422172
23559900 14 18339637953383277256
2871803 45 18334010579921023114
3004659 81 18187082845644138414
335352 9 18410855465008652989
34934 24 18339637940292594854
350125 39 18411418419442066736
3545911 37 18409449184851435230
4214541 1 18410575063230511905
4463277 17 18410293613986629805
5104073 3 18339926016723730683
5283173 99 18115579340763097405
59755656 215 18337394838078295942
7364860 26 18197216068806333961
8863177 126 17824558584910788171
9709674 26 18119811558671162147

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.34
2.26
0.59
2.83
1
0
-3.26
0
-0.33
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.345

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$