6364669
  -OEChem-04252406513D

 44 45  0     1  0  0  0  0  0999 V2000
   -4.6214   -1.2943   -0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    2.9399   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.6279    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.9062   -1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    0.5586   -0.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8407   -0.6992    0.6027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8638    0.6267    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.5674    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.8319    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6442    1.8657    0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8625   -1.4677   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    1.8047   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -1.8079    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.6005   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.8082   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.5524    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.7599    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -0.0691    0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1485    1.4941   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.1150    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.3926   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -0.4005    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    1.0581    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    1.2260   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.5912    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -1.6269    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -0.9783    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    2.0891    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.7693   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.7243   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.2389   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.5213    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    2.7316   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -3.5027   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.9461   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -2.3912   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.8770   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -1.9248    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -2.1307   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.7739    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.3384   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.4030    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    1.1790    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -0.2605    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6364669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.42
11 -0.29
12 -0.29
13 -0.29
14 0.14
17 -0.14
18 0.28
19 0.71
2 -0.68
29 0.15
3 -0.43
30 0.15
31 0.4
32 0.15
33 0.4
4 -0.57
40 0.15
6 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00611DFD00000001

> <PUBCHEM_MMFF94_ENERGY>
44.9888

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411979195962467467
10616163 171 18337400425487323652
10759866 29 17823992327726572620
10967382 1 18339084920424679847
11132069 177 18411984650080316563
11615756 56 18408889511894887114
11680986 33 18124598583026410574
12011746 2 18411423912478255438
12553582 1 18266472064293233453
12596599 1 17631190605453076719
12596602 18 16271927150843281267
13140716 1 18196090177504899626
13402501 40 18412825768070272954
14178342 30 18267586793480912232
14251705 54 18411989026736270098
14251717 144 18341332270731712135
14251745 187 18410852118733315704
15196674 1 18339923714863741850
15536298 74 18201163165199515287
15848702 151 18131357384266590399
17357779 13 18409157805933146623
17802600 8 18411979173954835570
20261772 1 18273210928537448086
20645477 70 18262518216421933121
20691752 17 17822584797643707353
20905425 154 18341053995241607158
21249577 43 18339925909391550482
21673915 165 18343299262541877770
22182313 1 18270683052584123558
23463225 33 18335706073789764824
23557571 272 18271253694476046094
23559900 14 18265901246181441070
2748010 2 18196378026355463230
351380 180 18408319990636293314
3680242 22 18189058586097354739
463206 1 18198617933842984631
465052 167 17969791958936569619
5104073 3 18269272370338428130
9709674 26 18410016515581613291

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.68
2.96
0.99
0.68
0.46
-0.01
-1.54
1.52
-0.08
-0.68
0.4
-0.1
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.742

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$