222778
    alatis_output_mol

 46 48  0     1  0  0  0  0  0999 V2000
    5.4793    1.3260   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.5607   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.5231    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -2.4692    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.2426    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.4009    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.6789   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    2.2904   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    2.3326    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.1598   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.1829   -0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4080   -1.0961   -0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3184   -0.5520    0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9482    0.0330   -0.1883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -0.6958    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9558    1.5444    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4623   -0.0145   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.9262   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.9649    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -2.0319    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    0.9945   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    1.8129    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898    2.0749   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -1.3431   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    0.1529   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -1.0232   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.2064    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2266    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -1.4635    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -3.5564    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.2759   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -2.1303    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.3195    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.7728    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.2452   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.8380    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    2.1970   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    2.2646   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    3.3480   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.8361    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    3.3775    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -0.1845   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.7900   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -0.4766    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -0.1358   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    0.4649   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 33  1  0  0  0  0
  6  5  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  7  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11 42  1  0  0  0  0
 12  6  1  0  0  0  0
 12 43  1  0  0  0  0
 13 11  1  0  0  0  0
 13 44  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 46  1  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222778

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
19
2
15
32
38
25
9
40
14
26
43
4
31
30
18
41
11
33
12
10
34
20
28
1
39
8
21
35
3
29
6
42
16
13
27
24
22
36
37
7
23
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
10 -0.05
11 0.09
12 0.28
14 0.09
15 0.23
16 -0.29
17 0.28
18 -0.28
19 0.14
2 -0.3
20 0.14
22 0.1
24 0.1
25 0.1
3 -0.56
36 0.4
37 0.15
4 -0.68
5 0.19
6 -0.04
7 -0.04
8 -0.05
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
3 18 19 20 hydrophobe
6 5 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0003663A00000005

> <PUBCHEM_MMFF94_ENERGY>
52.2867

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261110785482115976
10498660 4 18410296891743249308
10906281 52 18271813367949532949
11112241 14 16125256827179400480
11578080 2 14475031499969868897
11961588 58 17314205827503323629
121448 382 16660363714221236835
12173636 292 18120928404707700309
12403814 3 17676770864546439205
12788726 201 17630326333436950585
13027679 85 18342173388827183073
14787075 74 17969506081159678314
14790565 3 17907861700199192353
15196674 1 18409730673335474964
15415430 112 18411135814387433583
16945 1 18263626408489766433
17492 54 18261944185437129285
17492 89 18334857173894964938
17959699 21 17896595089925776877
1813 80 13758353375966593552
18186145 218 17386572336679244554
19765921 60 17604428492247938257
20871999 31 18410004447240807591
22182313 1 18122321726626799553
23227448 37 18334857190652262868
23352939 185 18128827510768098203
23402539 116 18412259541441920142
23419403 2 16374133452857771241
23557571 272 18342469144274721382
23558518 356 17480303366452959835
23559900 14 18125150542533762906
2748010 2 18121195835489142073
350125 39 18408605890325753721
394222 165 17319571280864429809
4028521 119 18410578358045473516
4340502 62 16299524768863955689
474 4 17313394400632911390
532947 4 17913191329174155744
6786 2 13968673302819133256
9709674 26 18126283047599218446
9981440 41 18187364333622134170

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.94
2.55
1.24
10.25
0.31
0.02
0.25
-3.16
-1.93
0.21
0.23
-0.03
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.444

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	19
2	C	20
3	C	14
4	C	17
5	C	16
6	C	15
7	C	13
8	C	11
9	C	10
10	C	18
11	C	12
12	C	8
13	C	9
14	C	5
15	C	7
16	C	6
17	O	4
18	O	3
19	O	2
20	O	1
21	H	41
22	H	43
23	H	42
24	H	44
25	H	45
26	H	46
27	H	33
28	H	31
29	H	32
30	H	39
31	H	40
32	H	38
33	H	37
34	H	34
35	H	35
36	H	29
37	H	30
38	H	26
39	H	27
40	H	24
41	H	25
42	H	28
43	H	22
44	H	23
45	H	21
46	H	36


> <ALATIS_Mixture_Map>

$$$$
