338659
    alatis_output_mol

 39 41  0     1  0  0  0  0  0999 V2000
   -1.7706   -3.1579   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    1.8903   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.3242   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.8223    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.5702    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.9637    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.9785    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.8485   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6686    0.7865   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.2591   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5117   -1.2071   -0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0941    1.6516    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -0.1372    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    0.8004   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8519   -0.6092   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1315    2.8771    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.0555    1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -0.6952   -0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -1.2566    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -4.0149   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -3.3335    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -3.1520   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.5439   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    2.1696   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.5496   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.2571   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.5973   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.1720    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    0.8664    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.7037    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.3258    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.6848    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.0172    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.6909    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.0564    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.8027   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.3577   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -1.7520   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    0.0838   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 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 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  4  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  8 36  1  0  0  0  0
  9  2  2  0  0  0  0
  9 13  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12  4  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
 18 39  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
338659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
28
18
33
39
16
30
34
22
41
35
6
5
17
32
19
23
7
14
27
1
38
2
20
10
9
3
15
24
31
25
21
37
8
40
26
13
11
4
29
12
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.14
12 0.28
13 0.45
14 0.06
17 -0.12
18 0.71
19 -0.3
2 -0.43
3 -0.57
37 0.4
38 0.15
39 0.15
4 -0.57
5 0.06
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00052AE30000001C

> <PUBCHEM_MMFF94_ENERGY>
63.0603

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411696629905788474
11578080 2 17973704055541951685
11640471 11 17127318395455555849
12173636 292 18272088241002398669
12202030 40 14490465349268283666
12251169 10 18335987497543314168
12382932 28 18341333279969684664
12403814 3 18113616815512430677
12491281 212 18337683004655601994
13024252 1 14996279211038052949
13027679 85 17980484782515057167
13140716 1 18194402427108920586
13172582 1 18334862675530714526
13538477 17 18336829809391676118
13583140 156 17312817165386284968
13693222 15 17675928711442918956
14142880 1 18336539422294977421
14178342 30 18411128122417901138
14614273 12 18335410262375835271
14787075 74 17043453609840177396
14817 1 9101732185301125103
15309172 13 18410580543656260971
15775835 57 18201163169547054979
16945 1 18341061799260532887
192875 21 18339624733384120028
200 152 18340471340262971175
20510252 161 18202001010387254817
20525323 117 18342174479231619198
21501502 16 18265053707621052156
21524375 3 18130230350382762987
21731228 192 18269561545991033267
22112679 90 17694531503445071143
2306618 200 18261377975413470165
2334 1 17690563404239299478
23388829 49 18046637977220286293
23402539 116 18058718217355074735
23419403 2 17126454523066507683
23559900 14 18130512938689537294
2748010 2 17975697194975624774
427121 178 16983547488000771203
5706482 22 18343022160084526235
6992083 37 18259701198954318612
7097593 13 18261385603819103234
81228 2 18337956808483592455

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.72
2.71
1.25
4.99
0.64
0.06
-1.04
-1.39
-1.54
0.22
-0.48
-0.33
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.84

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14-,15+/m1/s1

$$$$
