72276
    alatis_output_mol

 35 37  0     1  0  0  0  0  0999 V2000
   -2.1694    0.8683    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1987    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5931   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.2096   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.6361   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.9916    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0272   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    1.4831   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.7696   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9121   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.6121    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8044    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -0.3857   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8215    2.5776   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.9634    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1453   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.8225   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3181    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.7571   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3149    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.8965    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.2932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.0989   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6282   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.5079   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.6664    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.4707    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6034   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.3752   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.5945    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -2.0460   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.4158   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2961    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  2  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14  5  2  0  0  0  0
 15  7  1  0  0  0  0
 15 30  1  0  0  0  0
 16  8  1  0  0  0  0
 16 31  1  0  0  0  0
 17 10  1  0  0  0  0
 17 32  1  0  0  0  0
 18 11  1  0  0  0  0
 18 33  1  0  0  0  0
 19 12  1  0  0  0  0
 19 34  1  0  0  0  0
 20 13  1  0  0  0  0
 20 35  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72276

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
90

> <PUBCHEM_CONFORMER_ID>
00011A5400000002

> <PUBCHEM_MMFF94_ENERGY>
59.9404

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760649170835656874
10595046 47 18272650173132726693
10912923 1 18131070433053154673
11471102 20 18335420158296820614
12107183 9 17623298173428154049
12236239 1 18343865498709679005
12403259 415 17676203546268029317
12616971 3 18341895152128855567
13140716 1 18260550048012320250
13167823 11 18272931609354647903
13631057 29 18195521730727134063
13760787 5 18411416198563764037
14528608 73 18342739649772991876
14739800 52 17631717375208541968
15196674 1 18410857680758298039
15342168 16 18115315603953651644
15375358 24 16805318890594390677
15848702 151 18199189490457082542
17834072 33 18343863316497014711
18186145 218 18114180826280569534
19784866 240 16414931721270864054
200 152 18272085002918577055
204376 136 17968098658957293691
20612939 158 18409448076976460060
20645477 70 18410009914623425270
21033648 144 18261387883961142022
21033648 29 17095516288463219397
21267235 1 18341903939268225703
21709351 56 18339357444526035244
22079108 93 18114188553301158371
23402539 116 17846492621823497613
23402655 69 18342738554735380646
23557571 272 15123517951815092776
23558518 356 17391358781388228490
23559900 14 18335986441461387738
29717793 49 17988639658215480789
335352 9 18409169927158979030
34797466 226 15841269358428766528
4340502 62 17967825929435974331
474 4 18334859462826910644
5104073 3 18335421291698845043
542803 24 18412262835333585485
602551 16 15697420226518036815
633830 44 18335421244512200223
67856867 119 18201429307607216128
69090 78 18410290328484653302
7495541 125 16845281765792324683
8272917 22 18341618088104852166
9981440 41 17405693157234727560

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
-0.13
3.26
1.59
-2.45
-0.12
0.98
-0.17
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.493

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

