15271
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
    3.1324   -0.8368   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.9025    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.4776   -0.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2421    0.7179   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.0180   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.3724    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.1759   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.4920    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.0524    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.7108   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.7653   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.6258    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.6521   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.1820   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    2.4236   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.1352   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.2759    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    0.0015   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -1.2316   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.4251    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.5454    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.9358    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.7025    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15271

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
43
27
38
22
17
4
40
42
21
36
25
16
11
41
37
8
14
35
5
32
28
12
18
39
10
6
26
31
7
13
30
3
9
33
19
1
15
29
20
23
34
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
3 1 2 9 anion
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00003BA70000001B

>  <PUBCHEM_MMFF94_ENERGY>
8.349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337664342664004664
12716758 59 18335978679817154425
12932741 1 18343019986662314844
12932764 1 17845939631714456916
14325111 11 18272083903143231260
14390081 3 18059565876015674537
19973954 147 18341611555101112856
20201158 50 18130786698765566382
20645464 45 18272656710035943487
20653085 51 16557637322249053537
23552423 10 18113338638928035678
29004967 10 18272652393472530560
3248919 1 18261384585489529372
369184 2 17846495950254216831

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.75
1.43
0.9
2.53
0.18
-0.09
0.14
-0.35
-1.07
-0.25
-0.05
0.11
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.513

>  <PUBCHEM_SHAPE_VOLUME>
111.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
