336327
    alatis_output_mol

 34 37  0     1  0  0  0  0  0999 V2000
   -4.5694   -2.5453   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.5926    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    0.7855   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.0255    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.6230   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.0226   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.9202    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.5569   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -1.0720   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.4774   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.1697    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.0719    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    1.8504    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0543    0.6035   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -0.0803    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.6463    1.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8047   -1.6318   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -1.2746   -0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.6711   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.3812    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -3.1803   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -2.4413    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.0459   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -2.4449    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    1.1227   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.4508    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    2.6050   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.4287   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.8788    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    3.3209   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    3.0756    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    2.5562    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.9527    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -2.3773   -0.8632 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  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  2  2  0  0  0  0
  4 26  1  0  0  0  0
  5  3  2  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 11  5  1  0  0  0  0
 11 15  2  0  0  0  0
 12  4  1  0  0  0  0
 12 14  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 33  1  0  0  0  0
 17  9  1  0  0  0  0
 17 34  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
336327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 -0.53
5 0.14
6 0.42
7 -0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000521C700000001

> <PUBCHEM_MMFF94_ENERGY>
73.3453

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17969776380715439147
10465860 71 18335417937308228600
10498660 4 14129057036675197223
10948715 1 7925910378749248692
11221954 11 12903555730221303790
12251169 10 12463568469637810104
12363563 72 18131633378453210847
12382932 28 11743839174903058561
12553582 1 18335427837181537555
12633257 1 14117794717449273734
12644460 14 15482099604744480258
12670546 177 17894912914534166774
12824470 246 18202570587633566779
12892183 10 11167934775388403069
13103583 49 14692573221114878959
13544653 18 17346589755844218160
13764800 53 7853568049975569957
13965767 371 10807669864783502490
14576447 43 18334013891478237638
15061688 2 12035447254854052523
15534591 1 11602835621903317000
16945 1 17749115516575470448
18186145 218 16805039614451148361
193927 3 17846505819968062358
19784866 240 18131638889360618175
19862831 5 17967814916269447200
200 152 18114751426055918246
20645477 70 18267016357420255071
20775438 99 17762038240225865615
20871999 31 18261112945893006791
21452121 199 18342730857853805984
21475661 188 11169918298528600567
21713013 43 18260260871979607535
22393880 68 18260546689131298590
22802520 49 17822860895585490945
231179 274 12468356847245880286
23379529 103 18340775952097571903
23382010 3 16950282909809686417
23419403 2 17756378865220407808
23557571 272 18340753914487877528
23559900 14 18197201569766389160
25 1 15864360077849057720
27216 239 8502072046778386159
2748010 2 17247820858086122528
2838139 119 14996284708554416846
3082319 5 17748827388678203886
394222 165 14115532085712283139
4028521 119 14129064702949058526
427121 178 9511186303853629109
465052 167 18129387167141603503
474 4 8502112746279087231
49207404 50 10951775234954081357
5262128 65 18335712645068784852
633830 44 15213860372783625549
6786 2 16404204155142756201
7808743 9 8862354562586984538
7970288 3 18272656739917177134
90316 7 13758355570552814515
9709674 26 18189051061398872177

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.03
2.34
1.42
1.52
0.17
-0.18
-6.7
3.6
0.75
0.25
-0.62
-0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.989

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
