4114
    alatis_output_mol

 24 26  0     0  0  0  0  0  0999 V2000
    1.1371   -3.0330   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.8883   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.1929   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    1.5473   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.3666    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.9204   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.2100   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.2076   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -0.2725    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.1757    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -0.1768    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.9183    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.8986    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -2.2724    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -0.6841    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.9016    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -4.0466   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.6084   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.0942   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    2.9666   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.6956   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    2.5320   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.1183    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    3.0009   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
4114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
3 -0.36
4 -0.57
6 0.14
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 11 13 rings
6 2 7 8 12 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000101200000001

> <PUBCHEM_MMFF94_ENERGY>
49.7203

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15960049171050836105
10608611 8 18336261232815228365
108231 29 18272088356750459113
10967382 1 18410292544555590874
10980938 120 18410856533875312603
11132069 177 18408879633485885272
11471102 20 18409724071717527077
11578080 2 16591111867683411686
11680986 33 18051693248190649711
11806522 49 18338513166120611199
12032990 46 18410296904058341500
13140716 1 18193842780264833931
13380535 21 18267311919589035609
13380535 76 18407758135946797355
14178342 30 18267860584339085456
14251717 144 18411133666925040583
14325111 11 18409166614674102672
15042514 8 18192992849287270818
15196674 1 18409166605973209920
15219456 202 18338799996641965079
15309172 13 18339931505544039833
15442244 35 17908424649845684161
15536298 74 18271244906930455046
16945 1 18194684756921357320
17990270 104 18194399991909897283
18186145 218 18272095989207881208
193761 8 17906170655277434152
19591789 44 18411983567891359470
200 152 18201146729150906061
20201158 50 18408321060388689225
20510252 161 18271809046516490928
20645476 183 17677911208491283542
20645477 70 18338509738789547679
21267235 1 18409175419251226722
21501502 16 18265330608178037337
21524375 3 18408884070492927202
221490 88 18337963268151380842
2334 1 18409728508229002016
23402539 116 18342165717851776380
23419403 2 16028653387153444016
23463225 33 18334009463213708424
23559900 14 18195519286636989114
2748010 2 18409166632038445348
2871803 45 18408315597390774943
335352 9 18049440344581055716
43471831 8 18336261267238140458
5104073 3 18409165497987810001
528886 8 18410568521995333320
54173680 148 18047755094019677010
69090 78 18269833271534198674
7364860 26 18197778795537260038
81228 2 17548399862335691842
8809292 202 18114186392758704099
9709674 26 18337113376060047523

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.8
2.57
0.64
1.83
1.48
-0.03
-0.74
0.17
-0.62
-0.39
-0.05
0.07
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.462

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

$$$$
