4871
    alatis_output_mol

 55 58  0     0  0  0  0  0  0999 V2000
   -5.3536    3.5246    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    1.8712   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.8292    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -2.6179   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    2.5928    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -0.5314   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    1.7612   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -0.3102   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -2.7808    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -3.0588    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    0.2576    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -1.6620    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    2.6706    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.2480   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.7651   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -1.4546    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.4774   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.1947   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    0.4788    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.1955   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.1241   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.5640   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -0.5172   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.0880   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -2.0637    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4051   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    0.9718    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.3853   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.6641   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.0232    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -0.7642   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    2.9021    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    4.2351    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    4.0990    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    1.1037   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    1.3518    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905    2.5450   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.1345    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -1.3695    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -2.7605    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -1.9161   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -2.7537   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -3.5800   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    3.2058    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -0.9244   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.4548   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    1.2645   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -0.5357   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -3.5255    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -4.0488    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    0.4833    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -2.4965    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    0.1524   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135    1.0616    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.5272   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 13  2  0  0  0  0
  5 44  1  0  0  0  0
  6  8  2  0  0  0  0
  6 45  1  0  0  0  0
  7  5  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10  9  2  0  0  0  0
 10 50  1  0  0  0  0
 11 19  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 21  1  0  0  0  0
 16  9  1  0  0  0  0
 16 24  2  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 53  1  0  0  0  0
 27 19  1  0  0  0  0
 27 54  1  0  0  0  0
 28 21  1  0  0  0  0
 28 55  1  0  0  0  0
 29 22  2  0  0  0  0
 30 12  1  0  0  0  0
 30 24  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4871

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
5
13
18
15
7
19
3
14
9
8
2
6
12
4
11
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 -0.14
11 0.08
12 -0.29
13 0.09
14 -0.18
15 0.08
18 0.28
19 0.47
2 -0.16
20 -0.01
21 -0.29
22 -0.07
23 0.03
24 -0.28
25 -0.15
26 -0.15
27 0.14
28 0.14
29 0.08
3 -0.53
30 -0.15
31 0.08
32 0.15
33 0.15
4 -0.57
42 0.15
43 0.15
44 0.45
45 0.15
46 0.15
5 -0.53
53 0.15
54 0.45
55 0.45
6 -0.53
7 0.42
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 24 27 28 hydrophobe
3 7 16 17 hydrophobe
6 1 7 8 9 12 14 rings
6 2 11 13 19 20 22 rings
6 23 25 26 29 30 31 rings
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
43

> <PUBCHEM_CONFORMER_ID>
0000130700000001

> <PUBCHEM_MMFF94_ENERGY>
96.2071

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822296742904303772
10319926 262 18340198682896758952
10411042 1 17977387458614170307
10493431 412 18265337214333889957
10906281 52 18041012734326087622
1100329 8 18409455773732739709
11135609 187 18118390767111688317
11315181 36 17895193350192088622
11445158 3 15409481311532362481
11963148 33 18114736166085992242
12236239 1 17022894667099846454
12390115 104 18340775844981027195
12403259 415 18131067160752357386
12616971 3 17167870750967688012
12788726 201 18040426707149362626
12838862 33 18261941965730678677
13140716 1 18335138725779783316
13540713 5 17969801845513773173
13782708 43 18131353020949472902
14068700 675 18265890440586731775
14294032 229 18041844995914411764
14790565 3 17761497989137102421
15021287 119 17095250215445298501
15183329 4 17822005449975031678
1577012 14 17894354372161190092
16087824 20 18261106341494322853
17844677 252 18339365266236610728
17980427 23 17894638066876604238
18603816 31 14707503520607351801
19377110 9 17676205758292328794
20642791 13 18411418410736185391
21033648 29 17845919806535776608
21130935 74 18411133624656402034
21236236 1 18408886239430280223
21267235 1 18187651361316519318
21424621 283 18128541457504676985
21756936 100 18200873977247765029
21792961 116 17917718986051794364
23522609 53 17751105607316496724
23559900 14 17972313177299987301
23569914 2 16841023288655134528
24771293 8 18114747135896020868
25147074 1 17895206544442561156
2747138 104 18264776630385573651
335352 9 18260261993288111087
3383291 50 18261957453103459315
350125 39 18334579083045657725
4073 2 18412830166491421310
484985 159 16588314933946622731
5104073 3 18335414617562545898
5171179 24 17987226919176770337
5758199 1 18269278963656980969
5969126 39 18201145672657737743
59755656 520 18338520716483349941
9896288 288 18335991917387143267

> <PUBCHEM_SHAPE_MULTIPOLES>
602.75
17.66
3.47
1.28
24.23
0.31
0.32
4.95
3.89
-8.68
0.77
0.47
0.45
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.472

> <PUBCHEM_SHAPE_VOLUME>
325.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	27
2	C	28
3	C	16
4	C	17
5	C	21
6	C	26
7	C	18
8	C	30
9	C	14
10	C	12
11	C	25
12	C	22
13	C	24
14	C	23
15	C	10
16	C	9
17	C	20
18	C	31
19	C	29
20	C	13
21	C	15
22	C	19
23	C	8
24	C	11
25	C	7
26	O	6
27	O	5
28	O	3
29	O	4
30	O	2
31	O	1
32	H	48
33	H	47
34	H	49
35	H	51
36	H	52
37	H	50
38	H	34
39	H	36
40	H	35
41	H	37
42	H	38
43	H	39
44	H	42
45	H	46
46	H	40
47	H	41
48	H	53
49	H	33
50	H	32
51	H	45
52	H	43
53	H	55
54	H	54
55	H	44


> <ALATIS_Mixture_Map>

$$$$
