12506
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.9359    0.2738    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.1541    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.6613   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    1.0457   -0.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2452    0.2022   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.2056   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.0341    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    1.3677    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.0776    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.3876    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.9790   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3830   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.4090   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.9142   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.5834   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.0754    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.7858    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    1.9217    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.0058   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -2.2085    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.3886    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -1.5238   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12506

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
2
9
15
13
27
22
20
8
7
16
23
12
19
26
18
25
11
5
17
21
4
24
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.06
2 -0.43
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000030DA0000000E

>  <PUBCHEM_MMFF94_ENERGY>
17.316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16081083800855237762
13024252 1 16515688793016806137
15310529 11 18186805776855480580
18185500 45 18342169011812123806
20645464 45 15697995211117546230
23235687 12 17603301540290352980
23552423 10 18124592239317633269
29004967 10 18409727408590585552
369184 2 12175618481978423487
5084963 1 17821725031254034754

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.61
1.44
1.07
1.89
0.12
0.19
1.09
-0.12
0
-0.08
-0.29
-0.01
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
369.891

>  <PUBCHEM_SHAPE_VOLUME>
113.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
