573621
  -OEChem-06302402203D

 19 19  0     0  0  0  0  0  0999 V2000
    1.3104   -2.3048    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.2956    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.1166   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.1348    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.0200    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.0692    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.0143   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -1.1212    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.1332    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.6134   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.7192   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -0.0154   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.0013    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.7667    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.8268   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.9451   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.2352   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.3992   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    0.1015   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
573621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.14
11 -0.14
12 0.66
17 0.15
18 0.15
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.42
6 0.3
7 0.06
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
5 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0008C0B500000001

> <PUBCHEM_MMFF94_ENERGY>
8.1985

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411417310960313018
11031198 65 18261684734925975326
11471102 20 18410291406399878485
12654215 9 18261384525381196652
12897270 3 18408602578167379821
12932764 1 17894908551211267339
14144814 61 18343585122859493899
14251717 144 18412258441307878135
15757776 16 18342173332760330734
16945 1 18411699893685158176
18186145 218 18342745151509832325
20201158 50 18333731295129726603
20279233 1 17966968322834576427
20645477 70 18338792308920031103
20871998 22 17984146955073666366
23402539 116 16877936161641455302
23402655 69 18412539895194880805
25 1 18335426776487989338
2748010 2 18049733106921548656
3060560 45 18411975875462280614
77492 1 17632303362701484171

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
5.7
1.61
0.84
5.04
0
-0.02
-0.01
-0.9
-1.43
0.11
0.59
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.066

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
