442424
    alatis_output_mol

 30 31  0     1  0  0  0  0  0999 V2000
   -4.1476    1.6035   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7344    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.4021    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.9637    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.8385   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.9127    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    0.5063   -0.1340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2984   -0.5292   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.1155   -0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7038   -0.1213   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -1.5079    0.2992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7832    1.1781   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.7770    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.0867   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0685   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.3931   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    1.7884    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    2.5535   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    0.9194   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.5358    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    0.8928    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    2.3036    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    0.0293    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    1.7723    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -2.6198   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    1.1478   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.1721   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.4447    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.0238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.8886   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  2  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  5  2  0  0  0  0
  8 10  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12  4  1  0  0  0  0
 12 29  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 30  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442424

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
8
5
12
2
10
11
4
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.56
11 -0.29
12 -0.12
13 0.42
14 -0.07
15 0.71
16 0.28
2 -0.68
22 0.15
25 0.15
26 0.4
27 0.4
3 -0.68
4 -0.43
5 -0.57
6 0.14
7 0.14
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
5 6 7 8 9 11 rings
6 1 6 7 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C03800000003

> <PUBCHEM_MMFF94_ENERGY>
30.8573

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335414630721513381
10967382 1 18413105039449049378
10980938 120 18413105060934747187
11471102 20 18341041913920635461
12173636 292 18047189932205512980
12654215 9 18339070476360018561
12932764 1 18130219454140066101
13380535 21 18410016567211190459
13380535 76 18410850005678360730
13464514 151 18270964514533767053
14617773 55 17487627329079679296
14911166 2 18201163242851921972
15219456 202 18334857186863190595
15279308 100 18340199807930205320
15490181 7 18126551556021585443
15775835 57 18413109485125316039
16945 1 18267856357995807056
18186145 218 18059858410533107681
20233049 118 18410287043056445384
20645476 183 18042411407811348318
20645477 70 18271518685732044543
21501502 16 18336535062929363719
2334 1 18270685255512008200
23402655 69 18271229527391410549
23419403 2 16968802886141498384
23493267 7 17967252022171791192
23526113 38 17558830834843478976
23559900 14 18129953407520001572
25 1 18413105044007916557
2748010 2 18411702088582537263
3071541 158 18119243965657289518
3071541 37 18409166571618473558
353137 74 18272660029951016720
5255222 1 18268985556616998019
53812653 166 18270963569413745130
63268167 104 18272089383458171643
7364860 26 18270394975820834942
81228 2 17260175022349397411

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.98
2.3
0.93
2.38
0.96
-0.01
-2.55
-1.63
-0.37
0.15
-0.25
-0.4
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.218

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

