13994131
    alatis_output_mol

 48 53  0     1  0  0  0  0  0999 V2000
    5.0126   -1.2917   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    2.9465   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.0624   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -2.3453    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.0476   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.2614    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.0105    2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.6499   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -0.5922   -0.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971    0.4034    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4587    2.1173   -0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1361    1.3428    0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2361   -0.9964    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.5108   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.4509    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -1.1785   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.5051    0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6360    0.9404    0.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5628   -0.6610   -0.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8088    2.7346   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.5220    0.6494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1346   -0.3634    1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -3.1576   -1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    3.7232   -1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.7273   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.9257    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911   -0.5589    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.9568    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -1.8923   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    3.7980   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.3663   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    1.3471   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    2.6932   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -2.7476    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -4.0360   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.1883    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -1.3346    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -0.8820    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7792    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.4887   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -2.6501   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.0069   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.0183    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    1.3708   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.1642    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    2.3165    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.9405    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -0.3436   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  2  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  4  2  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  6  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9 42  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 10 43  1  0  0  0  0
 11  2  1  0  0  0  0
 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 12 45  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 15  1  0  0  0  0
 18 47  1  0  0  0  0
 19 16  1  0  0  0  0
 19 48  1  0  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  2  0  0  0  0
 24 20  2  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
13994131

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
11 0.42
12 0.06
15 0.42
18 -0.12
19 -0.12
2 -0.43
20 0.28
21 0.66
23 0.54
24 0.54
25 -0.14
26 -0.14
3 -0.57
4 -0.57
47 0.15
48 0.15
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 8 12 15 21 rings
5 6 7 9 10 13 rings
6 18 19 23 24 25 26 rings
6 6 7 8 12 14 16 rings
6 6 8 11 15 18 19 rings
7 1 6 7 9 11 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00D5889300000001

> <PUBCHEM_MMFF94_ENERGY>
95.6178

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17915195515268937336
10165383 225 17983309131075634856
10863032 1 18121502354224989776
10967382 1 17836085941523960759
11578080 2 17988070196870729632
116883 192 18410290336995258941
12035759 4 18048898560490382292
12403259 327 16629974337958101619
12422481 6 18123217665584532569
12553582 1 18122343742370656863
13009979 54 18056779816661721811
13140716 1 18270125737258919187
14223421 5 18270952565844858288
14790565 3 17473550625270671484
15219462 58 16877670045325773568
16728300 4 15801850402094820306
16752209 62 18337092489385777547
16945 1 18201429341544785896
17357779 13 18199166512529423863
1813 80 18188764067489614266
19591789 44 18196378004828229863
20691752 17 18336552715092216491
20739085 24 18050317983063110347
20905425 154 18127141980896435502
22112679 90 18123467443264793569
22182313 1 18269277850447483358
2255824 54 17112406174493217269
22907989 373 18335133185313968613
2334 1 17691682707139678891
23419403 2 15331740371876077611
23559900 14 18059574732712804568
238 59 17183603417836133845
2748010 2 18196935478629328751
3380486 77 17541609153931916874
34934 24 18048035456647317601
350125 39 18342748389925820696
394222 165 15955512185988774011
70251023 43 18261674882139454579
81228 2 18339347665012193643

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
6.29
3.89
1.38
1.8
1.4
0.41
-3.39
0.65
-2.43
-2.11
0.48
0.07
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.907

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10-,11-,12+,17-,18-,19-,21-/m0/s1

$$$$
