54683839
    alatis_output_mol

 58 61  0     0  0  0  0  0  0999 V2000
   -5.1626   -2.8317   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.8072    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    1.5252   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    0.8776    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    3.8974   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.6862    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.0177   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.6037    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.0581   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -0.5635    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.9671   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    2.8209    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    2.6576    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -3.0922    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.3130   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -0.2325    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.6511   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    1.6747    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.3539   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.6878    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.7411    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.4512   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    1.7889    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.5154   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -1.6425   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.3404   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.1925    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.9721    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -2.6524   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    3.0024    0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.6582   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.2501   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012   -2.4639   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -2.0868   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -3.7652   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -3.9873    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477   -4.7772    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -3.2130    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    2.2894   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    1.8138   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0512    0.5853   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029    1.6178    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.6861    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -0.0671    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    3.3854   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    4.6613   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    4.3945   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.9084    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2467   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -0.8632    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    0.3174   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -0.7907    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.8079   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -2.6430   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    3.7821    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2596    1.9207    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
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  5 45  1  0  0  0  0
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  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 49  1  0  0  0  0
  8 10  2  0  0  0  0
  8 50  1  0  0  0  0
  9 16  2  0  0  0  0
  9 51  1  0  0  0  0
 10 16  1  0  0  0  0
 10 52  1  0  0  0  0
 11  6  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 12  2  0  0  0  0
 13 56  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 17 11  1  0  0  0  0
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 18 12  1  0  0  0  0
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 20 23  2  0  0  0  0
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 30  5  1  0  0  0  0
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 31 24  1  0  0  0  0
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 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
54683839

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 -0.14
11 0.08
12 0.03
13 0.08
14 -0.29
15 -0.18
16 0.28
19 0.05
2 -0.23
20 -0.01
21 -0.29
22 0.71
23 0.03
24 -0.28
25 0.28
26 -0.15
27 -0.15
28 0.14
29 0.14
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.15
34 0.15
4 -0.53
43 0.15
44 0.45
48 0.15
49 0.15
5 -0.57
56 0.15
57 0.15
58 0.45
6 -0.53
7 0.42
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
3 24 28 29 hydrophobe
3 7 17 18 hydrophobe
6 1 7 8 9 14 15 rings
6 2 11 12 19 20 22 rings
6 23 26 27 30 31 32 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
8

> <PUBCHEM_CONFORMER_ID>
034268BF00000003

> <PUBCHEM_MMFF94_ENERGY>
118.5869

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265895946192005425
10290309 65 18193559965543566055
10411042 1 18195807595202482663
10675989 125 16965191996237819693
10906281 52 18200886058584391933
1100329 8 18410858780792418737
11578080 2 12894532991864641009
11963148 33 18410285896321841446
12035758 1 18339942441427444737
12107698 1 18337670939918855267
12166972 35 17749953387997036038
12236239 1 18113617885655444262
12608794 3 18122371174781055827
12645989 146 18125999615046037375
12788726 201 18262796238298186216
12838862 33 18269254803621934997
13140716 1 18341044198701176152
13540713 4 18195230342865527865
13782708 43 17489310763751580926
140371 6 18342185422909074701
14856354 85 18410296908268835319
15001296 14 18334581274207628788
15021287 119 17168151134811858293
15131766 46 16734697344620937228
16087824 20 18412262802076614741
17492 89 18120653788914833529
17686467 74 18337383955432852232
18603816 31 16225761908967392808
18608769 82 18343303686221250531
21033648 29 17489008436476338082
21236236 1 18411138060708570615
22182313 1 17917167029891221255
22311459 1 18411981317112348340
23559900 14 18342166799809573249
23569943 247 16198758895579874942
3178227 256 18336279951263912681
335352 9 18412258433393397853
3383291 50 18272365400096458015
350125 39 18341054119800887845
4073 2 18409732837893984402
4616759 239 17988637458997280954
469060 322 18340223958847770570
5104073 3 18341611572301919432
5171179 24 18056752354967735969
59755656 215 18270961237663176364

> <PUBCHEM_SHAPE_MULTIPOLES>
623.33
15.84
4.1
1.09
20.56
0.31
-0.09
4.42
-1.4
-7.23
-0.6
-0.08
0.34
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1367.507

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3

$$$$
