166450
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.2546    1.3598   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.6727   -0.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5486    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8800   -0.6568    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2524   -0.2020    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.9620    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    0.6596   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -0.3494   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.6144   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -1.7129   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.8615    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.6046    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -0.8828    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.5002    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.6035    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -2.0368    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.1666   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.5180   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -2.6186   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.2666   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -2.3760   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.1921   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    2.3935   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    1.6935    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    2.5287    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.5393    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.6319   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    0.1764    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.1753   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  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
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166450

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.51
29 0.4
3 0.06
4 0.06
7 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 anion
1 2 acceptor
8 3 4 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00028A3200000001

>  <PUBCHEM_MMFF94_ENERGY>
57.3521

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17127937634991642059
12423570 1 14780979342003418435
13024252 1 16588862339843946426
137420 1 18261974993016048947
14817 1 9669760048201926570
15557651 10 17461456723435193455
16945 1 18410009935749848491
21040471 1 17915727696192492695
22344851 262 18127681630583697270
241688 4 16538498981831277281
2748010 2 17114096664820206156
369184 2 17458058236109882602
5084963 1 18114165462997844532
528886 8 17983564217778118127
68250623 7 18334582351647690667

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
2.55
1.89
1.34
0.39
0.13
0.45
0.8
-0.02
-0.07
-0.68
-0.15
-0.37
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.575

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
