10201
    alatis_inchified_mol

 36 38  0     1  0  0  0  0  0999 V2000
   -3.9446   -0.6988   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    2.6083    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.8673    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -2.2125   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -0.3113   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -2.2909   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.3830   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.4319   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4122    1.1954    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.7623   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8515    1.0449   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0974    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.0905    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8429    1.0452    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.3340    0.3188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5746    2.0131   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    1.8733    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.3238    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.1270   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -1.7613   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -0.4050   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    3.3519   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.8153    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    2.7890   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -2.8540    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -1.1957    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.9805    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.8195   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -2.6315    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.4091   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -3.3307   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -2.0552   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -2.3622   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.9448    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.3903   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.2790    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  5  2  0  0  0  0
  7 33  1  0  0  0  0
  8  1  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 13 36  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
10201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
11 0.66
13 -0.29
14 -0.12
16 -0.14
17 0.54
18 0.14
2 -0.57
29 0.15
3 -0.57
33 0.15
5 0.42
6 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 4 5 10 11 rings
6 4 5 6 7 8 9 rings
6 6 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000027D900000001

> <PUBCHEM_MMFF94_ENERGY>
41.9085

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18270674273481150615
10756046 5 18343023289291647143
10863032 1 18335987557546424622
10948715 1 18336551598479321030
10967382 1 18411984701656795228
10980938 120 18408322155389117384
12491281 212 18337399347772233754
12644460 14 18192164698135403689
13009979 54 17915179009731068538
13140716 1 18339642222322001592
13221675 6 18341049709075424007
13583140 156 17095797819221698769
14289901 80 15936414429133929403
14787075 74 17682967952477628811
14993402 34 18412544284282179038
15196674 1 18412547599954525564
15536298 74 18272090491812882836
15775835 57 18335990821552628204
16752209 62 17845638301600017111
16945 1 18197781217993643530
18186145 218 17967537856698555966
19765921 60 18114741658967984602
21267235 1 18340497706819690391
21501502 16 18411413973860420775
21524375 3 18262234538105783678
22094290 62 18409450263077968138
22112679 90 18267565936655375786
231179 274 17749095699564367391
2334 1 18412263934544526425
23402539 116 18200588108287200718
23419403 2 11471676361510669825
23463225 33 18339079263826319386
23558518 356 17903074774109927776
23559900 14 18201165451319920868
25 1 18260835903549333966
2748010 2 18339937003471463082
298252 57 18341897449947311266
3060560 45 18198342862076625191
335352 9 18195812860040544966
34934 24 18338795602811566384
353137 74 18339359789704837523
474 4 17967818300841067132
528886 8 18341895143370297938
57096353 35 18342454893562417701
5939293 188 18340201882494348296
63268167 104 18409735092445216624
7364860 26 18201431536368234080
7832392 63 18413108363996453030
90525 40 18201441354705631847
9709674 26 18272378602282321446
9981440 41 17616526698637101200

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.93
2.68
0.99
2.39
0.36
-0.21
1.75
1.51
-0.68
-0.07
-0.02
-0.38
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.207

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

$$$$