10778
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2144   -0.3676    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.8221    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -0.9647    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.0018    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.5724   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.3535    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4199    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.7830   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    1.7459   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.0858   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.4638   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.3114   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    2.1159    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -3.0144    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -2.7695   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -2.6237    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    1.0887   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    2.8012   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -1.5264   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.3829   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.1010   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10778

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00002A1A00000009

>  <PUBCHEM_MMFF94_ENERGY>
39.6253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18412539942165071582
12524768 44 18271809080807065889
12716758 59 18410863144046401830
12897270 3 18344149180830191996
13024252 1 16008749142993493393
15775835 57 17968096378493384788
16945 1 18335424603128964517
18534176 82 18340772645124864110
193761 8 17688870165407716649
19837323 101 18337963302616075257
20201158 50 17989207040517109406
20645476 183 17822303378491431359
20871998 184 18199752625051892951
21028194 46 18042126461999856981
21040471 1 18337103458684778827
22802520 49 18128554690145447806
23402539 116 18341033194757093326
23552423 10 17976535010235892035
23559900 14 18342454821391907626
2748010 2 18338237055225763287
29004967 10 16415473844162676568
369184 2 18408319986367355384
5084963 1 18129943356066829592
6333449 129 18412260674674969704

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.8
1.88
0.9
1.72
0.69
0.22
-0.98
0.61
-0.85
-0.17
0.39
0.08
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.353

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
