6473881
    alatis_output_mol

 38 40  0     1  0  0  0  0  0999 V2000
    1.9270   -2.3623    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -0.4183   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    3.3065   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.1248   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.1458   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -2.7601   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -2.1021   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    0.9995    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -2.0531    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -0.2089   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.6252   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5248    0.3784    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1230    1.6025   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8332    0.5591    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.8878   -0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9352    0.9084    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.7984    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.3598   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -1.8249    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.1054    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -3.4319    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.9695   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.0499   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    3.3575   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    3.7928    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    3.8903   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.6148    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    0.3105   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.0244   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.8029   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -3.8054   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.7054   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -2.1858    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.5884    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    1.6223    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.5072   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -0.0988    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.4326   -0.2388 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
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  2  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  6  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  4  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10 14  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 36  1  0  0  0  0
 12 11  1  0  0  0  0
 12 37  1  0  0  0  0
 13 12  1  0  0  0  0
 13 38  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6473881

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
11 0.14
12 -0.12
13 0.14
14 0.71
15 -0.29
16 -0.28
17 -0.3
18 0.14
19 0.1
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.04
5 -0.05
6 0.38
7 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062C89900000001

> <PUBCHEM_MMFF94_ENERGY>
43.3547

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335989670891614408
104564 63 17905053543110815782
10967382 1 18339928112551452830
10980938 120 18338521837163794035
10989021 7 18122903135964809955
11086676 242 18120093875413775850
11578080 2 17555411155997088273
12553582 1 18266459802319813446
12592029 89 18115570669308087259
13132413 78 18126572223494118389
13140716 1 18264489662240162504
14178342 30 18196083567650607328
14181834 199 18336252492392984679
14251717 144 18411692192808913599
14817 1 7844489150463099342
15490181 8 18269280242765301220
16945 1 18335415768365457900
18186145 218 18341894095429770549
18219364 16 18259983786164080431
20510252 161 17475516556460622904
21639500 275 18336535067187206719
2255824 54 18410860979367105932
2334 1 17977102693090130388
23388829 49 18270963431964352337
23419403 2 17029888557136735806
23558518 356 17976544141383660682
238 59 17830690448971917333
2748010 2 18120942964620141422
350125 39 18120386611551980766
474 4 18411417349457009993
528862 383 18409170982708304627
5939293 188 18339924814190655814
7832392 63 18128261090618316153
81228 2 17182214721517209560

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.15
3.2
1.19
3.09
0.07
0.1
-1.15
0.07
-2.51
0.08
0.46
0.15
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.361

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	18
2	C	17
3	C	9
4	C	11
5	C	15
6	C	13
7	C	10
8	C	8
9	C	16
10	C	12
11	C	7
12	C	6
13	C	5
14	C	14
15	C	4
16	O	3
17	O	2
18	O	1
19	H	36
20	H	38
21	H	37
22	H	34
23	H	35
24	H	26
25	H	25
26	H	24
27	H	29
28	H	30
29	H	33
30	H	31
31	H	32
32	H	27
33	H	28
34	H	22
35	H	23
36	H	21
37	H	20
38	H	19


> <ALATIS_Mixture_Map>

$$$$
