435751
    alatis_output_mol

 39 41  0     1  0  0  0  0  0999 V2000
   -3.2239    1.7229    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.3516    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -1.4244   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.7096    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.8006   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.5727   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -0.5580    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -2.0929   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.6392    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.5597   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.6482   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.3784   -0.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7996    0.4354    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.7177    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.9407   -0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5909    1.3434    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.8693    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.3512   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739    1.8917    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.6985   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    1.4767    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.3518    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    0.7442    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.7158   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -2.3828   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -1.5704   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -2.5726    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.4562    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    2.5509    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.2250   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.5052   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    1.3889   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.8807    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.3441    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.9617    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.4432   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0877    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -2.4218   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    0.1852   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 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 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  5  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  4  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  4  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
435751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
8
4
9
7
2
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
11 0.14
13 -0.12
16 0.42
17 0.71
2 -0.57
4 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 5 14 15 hydrophobe
5 1 9 13 16 17 rings
6 3 4 5 6 7 10 rings
6 3 4 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0006A62700000001

> <PUBCHEM_MMFF94_ENERGY>
43.7516

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.493

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335136462515991611
10948715 1 18269549451574182657
11680611 10 17753081485455863907
12011746 2 18191028893522260247
12251169 10 18261118503633461497
12382932 28 18334294258015555200
12423570 1 10740714146796009175
12491281 212 17632292358884560432
12696612 119 18261118529461131556
13024252 1 14635136907091138871
13140716 1 18334285445148923882
13172582 1 18335986376266699572
13214271 11 18260540165102375284
13571099 52 18269558226398103133
13764800 53 18130792286480997864
141345 1 14209610784567376151
14142880 1 18196069235461057572
14617773 55 17554038127850332764
14817 1 16589153706114268749
15076042 46 18343589516299820888
15309172 13 17917996070285018758
15375462 478 18267870664764316307
15775835 57 17704353268721656497
15852999 172 18271250409105191185
15881359 60 18048567396730724213
16945 1 18264779928956775647
18981168 100 17271486493206930129
20361792 2 14490477503656699579
20511035 2 18413109463307646773
20525323 117 18338505460622364394
21731516 1 14057015935142556059
22112679 90 17195454430775196095
23236772 104 18269263737322150602
23388829 49 18047470320317860647
23419403 2 17264924809760215333
2748010 2 18264225616367326423
598444 67 17827357674530469046

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.34
2.26
1.55
1.48
0.2
0.52
-1.16
-1.96
-0.44
0.12
-0.25
0.19
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.628

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
