10499
    alatis_output_mol

 37 39  0     1  0  0  0  0  0999 V2000
    3.3201    1.8525    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    1.6378   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.9533   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.5193    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    2.2369   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -2.0922    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.8714   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.3062    0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5483    0.8763   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    1.2010    0.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9755   -2.0280    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.1929    0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8661   -0.5346    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -0.6742   -0.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7681    0.1758   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2994   -2.9920    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -1.1028    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.7318   -1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -1.0962    0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    2.2300   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    2.6770    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.0865    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.6749   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    1.2521   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.0483   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.6902   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -1.3728   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    3.2088   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    3.0772    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    3.1891   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.9616   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.9673    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6440   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.8947    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.5950    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -0.2697    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.1341   -1.7381 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  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  6  2  0  0  0  0
  7 33  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8 34  1  0  0  0  0
  9  2  2  0  0  0  0
  9 13  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10 35  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 36  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
 18 37  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
12 0.49
14 -0.29
15 -0.12
16 -0.14
18 0.71
19 -0.3
2 -0.68
3 -0.57
30 0.15
31 0.15
35 0.4
36 0.15
37 0.15
4 -0.57
5 0.06
6 0.42
7 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 7 9 15 18 rings
5 5 6 12 14 16 rings
7 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0000290300000001

> <PUBCHEM_MMFF94_ENERGY>
60.851

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18410290281107988309
10948715 1 18269548506676167784
10967382 1 18339080513603579002
11578080 2 17170377525809900092
12011746 2 18338797943748116724
13134695 92 18051960433842899852
13140716 1 18338803307898265921
13897977 150 18411696552496390841
14178342 30 18412547604624533425
14223421 5 18410857693791055443
14787075 74 17699844326276568369
14790565 3 14234904349954906290
15219456 202 18410570682685850905
15375462 478 18123180204547765558
15775835 57 18059012911797672592
16945 1 18192722364857031209
20645477 70 18130499756754469501
20905425 154 18340772546050693364
21501502 16 18338242561432014993
21524375 3 17985546903747397840
22892500 29 18265040341313724717
2334 1 18410580607996354928
23402539 116 17694205687173106245
23419403 2 17393285894733226782
23493267 7 17313683632120196104
23559900 14 18194958548781746426
2748010 2 18410019848513158336
7364860 26 18341610369684533242
81228 2 17336474042536273184

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
4.97
2.88
1.08
2.66
0.07
-0.39
-0.38
0.12
-1.13
0.45
-0.16
0
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.815

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	19
3	C	13
4	C	10
5	C	11
6	C	16
7	C	14
8	C	8
9	C	15
10	C	9
11	C	12
12	C	7
13	C	18
14	C	5
15	C	6
16	O	3
17	O	4
18	O	2
19	O	1
20	H	33
21	H	34
22	H	32
23	H	36
24	H	37
25	H	29
26	H	28
27	H	27
28	H	23
29	H	24
30	H	25
31	H	26
32	H	31
33	H	30
34	H	21
35	H	22
36	H	20
37	H	35


> <ALATIS_Mixture_Map>

$$$$
