10272
    alatis_output_mol

 36 36  0     1  0  0  0  0  0999 V2000
    3.7875   -0.4030   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.7027    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.0062   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.4011    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.6768   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.1270   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.2170   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.2428    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.3384    0.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1952    0.0148   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.2130    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.2049    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    1.1441   -0.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.9666    0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.2396    0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.0034    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.5033   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -1.3738   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.1508   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    1.9817    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    2.3830   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    1.8727    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.6154   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -1.0549   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    0.2217    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.4336    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.4054    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.1789    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    1.6354   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.8000   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -1.1500   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.5295   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.1804   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.3917    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.5924    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -2.5709    0.2468 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
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  1  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8 34  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 11  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
14
11
16
20
8
12
19
22
7
13
4
17
15
9
2
21
6
10
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.44
10 0.39
12 0.63
13 0.02
2 -0.57
26 0.15
3 -0.13
36 0.4
4 -0.62
5 0.14
7 -0.03
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 4 acceptor
3 6 14 15 hydrophobe
6 3 4 7 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000282000000001

> <PUBCHEM_MMFF94_ENERGY>
31.8909

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18131638880733760567
10980938 120 18261106335980588395
11132069 177 18336256933679169317
11543360 7 16558175129078730797
12346645 44 18411979144074641817
124424 183 13901907804063562397
13140716 1 18044368559356158033
13380535 21 18260832596192894842
13760787 19 15864075402783874073
14178342 30 18192134091950831202
14993402 34 18261116283235635317
15309172 13 18260264144612635859
16945 1 18187915205504772860
18186145 218 18272645740478771637
19026448 4 17203326762093820751
20645477 56 17846211223723675008
20671657 1 18339916013687258602
22485316 2 14201115726109036065
22854114 59 18334008406720422817
23402539 116 17632290195017764941
23557571 272 18055631978146378754
23559900 14 18410579526878003948
2748010 2 17827335718704826236
276578 36 18334576819676897026
296302 2 16153430541224818517
458136 41 18189628158695427027
4990 188 18131077008505725366
53812653 166 18410004472614628296
633830 44 18343018899919817429
69090 78 17632292406466707173
7495541 125 14333116516681763285
81228 2 17902220449153844298

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.94
1.72
1.22
3.91
0.31
-0.04
-1.79
-0.85
0
0.58
-1.17
-0.01
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.194

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

