73486
    alatis_output_mol

 36 37  0     1  0  0  0  0  0999 V2000
   -4.2633   -0.0936   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.6203    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.4619    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    0.5432   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.6939    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.6026    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.0672    0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5935   -1.0246    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -0.7298    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.6647    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -1.3873    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.0421   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.0059   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.0268    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.3580   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.3033    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    2.3595   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    1.5651    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -0.3737   -0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.3471    0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.1106   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -1.1781   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790    0.3108   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    0.4986    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    1.6959    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.1868    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -3.0136   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -2.9398    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -2.6149    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.4192   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.6239   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -2.7494    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    2.6726    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.0990    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    2.8291    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.8184    0.3519 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  1  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 35  1  0  0  0  0
 18 15  1  0  0  0  0
 18 36  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
7
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.15
14 0.14
15 -0.07
16 -0.14
17 0.08
18 0.03
19 0.54
2 -0.53
20 0.71
3 -0.57
33 0.15
34 0.15
35 0.45
36 0.5
4 -0.65
5 -0.57
6 0.14
7 -0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00011F0E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7554

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.233

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473264271707036859
10967382 1 18410014316880241122
11132069 177 18335980964808438152
11471102 20 18409445873505340646
11543360 7 16343699975775124617
12011746 2 18409450263083139356
12236239 1 17846780707076649385
12553582 1 18410575067625816592
13140716 1 18265903646841105040
13221675 6 18409452487602028242
13583140 156 16877936161905251449
13675066 3 17748831829795739883
13760787 5 18340486669096364587
13862211 1 18410571760822823378
14576447 43 18130208463408751727
14911166 2 18409727361398549893
15196674 1 18338520854075212706
15375358 24 18334573555359268746
15536298 74 18342461422039320698
16945 1 18409167709784813457
17349148 13 18342451534702696035
18186145 218 18410296904332557135
200 152 17988921188963572677
20645477 70 18335697187650518711
21029758 11 18343015588626788473
21033648 29 17967522472474153813
21267235 1 18338529547136784898
231179 274 17821720641591606468
2334 1 17977668932719442632
23402539 116 18202563964862769213
23402655 69 18342168917766052629
23493267 7 17240196625953803121
23559900 14 18341051908731597896
2748010 2 18121782995524383944
2871803 45 18408885101395731100
335352 9 18410296904511944542
34934 24 18409442609340881602
3545911 37 18335707151816123554
4028521 119 18260543420529252327
4072396 5 18262219072308339842
5104073 3 18338518655099450330
57005193 9 18409160017630398010
59755656 215 18335984165261031550
69090 78 18342737424905968823
7364860 26 18341897364216523530
9709674 26 18342464711736629086

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.37
2.11
1.08
0.32
0.56
0.29
-1.42
1.27
1.04
-0.19
-1.8
-0.09
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.713

> <PUBCHEM_SHAPE_VOLUME>
210.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

