54027559
  -OEChem-10101915583D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.3265   -0.7230    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.3997    0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.9158   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -0.4096    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4777    0.7005    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -1.7211    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.7964    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.6030    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    1.4109    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.7994   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.5275   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.0231   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    0.2817   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.0645   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.2734    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.2046    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.4037   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.2213    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    2.6360    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    2.1798   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6068    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -1.1905    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.9679    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    2.3305    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.3331   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.0150   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    1.3456   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    0.1424   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -0.1504    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  3  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54027559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
11
12
25
24
27
16
20
7
9
21
6
15
23
22
4
28
5
19
10
8
26
17
2
18
14
13
29
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.29
11 -0.29
12 0.87
13 0.28
2 -0.43
25 0.15
26 0.15
3 -0.57
4 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0338652700000001

> <PUBCHEM_MMFF94_ENERGY>
24.5979

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18408042930880265791
11471102 20 18413388734987246425
12654215 9 18410856568704620752
12932764 1 18409161108794833823
13380536 305 18341893012997882370
14251717 144 18342455941339375567
15219456 202 18335143132753364995
15775835 57 18339926012391683630
16945 1 18201453492646973178
17775402 16 18411707560634428096
17834072 33 18343578552229522087
17834074 16 18340208617330226547
18186145 218 18413114948102131435
20201158 50 18341337755573364310
20606313 2 18412825789539711036
20645477 70 18202565072879806031
20671657 53 18198914612987709046
20820808 20 18410294743937568768
21947302 44 18410294739674269288
23402655 69 18342737408074272413
23590187 302 18342455924386158373
25 1 18410295834737942418
2748010 2 17839195348107744536
276578 36 12107797302110944334
3060560 45 18202563968851782014
522135 26 18342737399536903251
549884 4 18343304785985865028

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.51
1.71
0.98
7.53
0
-0.06
-0.48
-1.74
-1.46
0.27
-0.3
-0.11
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.525

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$