163232756
  -OEChem-04242409063D

 47 49  0     1  0  0  0  0  0999 V2000
   -4.3027   -0.8144   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.7023   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.9802    0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9909   -1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4699    0.4526   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0287    0.6053    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0526    0.1570   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    2.0632    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    2.4260   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    2.6159    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.0816    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.3805    0.5008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3457   -1.5117    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.9384   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    0.6331   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.1637    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -2.0619   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -2.0792    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.1911    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    3.4668   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.9524    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -3.4026   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.7350   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.0024   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    1.0899   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.0006    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    2.7162    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    2.1329    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    3.6745    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.1043    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -2.4672    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.6391    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -1.0199   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.9957    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.5997    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -0.5759    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    3.3237   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    4.4839   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -0.6628    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -1.8516    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.2155    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -4.0528   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -3.3244   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -3.8865   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -1.5407   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    0.4037    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    1.5416   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163232756

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.14
11 -0.12
12 0.34
13 0.14
14 -0.29
15 0.49
16 -0.28
17 -0.12
18 0.54
2 -0.57
20 -0.3
21 0.14
22 0.14
23 -0.3
3 -0.57
33 0.15
37 0.15
38 0.15
4 0.28
45 0.4
46 0.15
47 0.15
5 0.14
6 0.14
7 -0.12
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
09BABBF400000001

> <PUBCHEM_MMFF94_ENERGY>
57.2997

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17967537874432267572
10863032 1 17531239539721571960
10906281 52 18261683614303917301
11132069 177 18271231768820539026
11578080 2 17912370827042706512
11680986 33 17765143969799691948
11796584 16 15213583472580108403
12011746 2 18338231669368383860
12035758 1 18269561692383665122
12382932 28 18337671919049592265
12507560 14 18341043124695341577
12553582 1 18263382372632237781
12633257 1 18412260657500239450
13132413 78 18262236754462071140
13140716 1 18121228833675515147
13172582 1 18337392759113014637
13583140 156 17605554577213226195
14178342 30 18342471365105031843
14223421 5 18123185697668109508
15309172 13 18202272628698857364
15375462 189 17967808388357124528
15848702 151 17274833406602042742
16728300 4 17607493909297590378
16945 1 17989207044590770917
17349148 13 18269547411786671719
17804303 29 18337675342080517992
19049666 15 18195811760756056053
20028762 73 17701252774897308327
20510252 161 18410290272966615568
20511035 2 17908425002022303428
20691752 17 18264226736942281986
20739085 24 18336282218004649449
20905425 154 18192140504078443370
21330990 113 18341342110712660404
21421861 104 17827076204001531801
21524375 3 18341329014962034703
21731228 192 18199464540035831866
22112679 90 15895042379250291894
22182313 1 18191030010857276941
23184049 29 17977945678979579263
23184049 59 18340200907467986144
2334 1 18266454497850573708
23419403 2 17627227858467658854
23559900 14 18194969543881998982
23590187 152 18409722958962099870
238 59 18051936356351359797
2748010 2 18191876630373317855
350125 39 17907875242029720011
352729 6 17981898750110710431
394222 165 16517976958355718478
465052 167 17895766234895489411
474 4 18059583524283980203
484985 159 15075890252527827946
484989 97 17325212828056545645
568465 68 18272646865844677376
589210 1 17832981646473271264
70251023 43 17768526093532259743
7097593 13 17973155424829451768
7364860 26 18272376313202012863
81228 2 17974303031543537541
84936 31 17131269039418423158

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.07
3.59
1.5
1.32
0.07
0.11
0.22
2.5
-0.73
-1.07
-0.31
0.17
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.617

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
