188973
  -OEChem-05122405443D

 22 22  0     0  0  0  0  0  0999 V2000
    0.4504    2.0575   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.8001    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.7185    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.1874    0.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -0.0488    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.3211   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.2034   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.8171   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.5881   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.6882    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.5787    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -1.7169   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.0481   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.6949   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -2.4838   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.7099    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    0.6109    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.7204   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.5163    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.8828   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.1042    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.6655    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188973

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 0.08
12 -0.15
15 0.15
16 0.15
17 0.36
18 0.45
19 0.45
2 -0.53
20 0.36
21 0.36
22 0.45
3 -0.53
4 -0.63
5 -0.72
6 -0.14
7 0.41
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
6 6 8 9 10 11 12 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>
19

> <PUBCHEM_CONFORMER_ID>
0002E22D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5791

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412258445713394240
12423570 1 10708445704897215463
13024252 1 14851602159229410751
13380535 76 18265894666517818613
14325111 11 18340205189829902942
15219456 202 17988085478722726518
16945 1 18339372941032003887
193761 8 17618788397769940047
20510252 161 18272935990157954000
20645464 45 17989208131428402398
20871998 184 18272371996422172998
21040471 1 18266469702176960047
23402539 116 18342727533902332559
23402655 69 18196356037062281797
23463225 33 18334575711739033670
23552423 10 17685219764864485941
2748010 2 18123484790785583735
369184 2 18343860009251059186
43471831 8 18261389984364329474
5084963 1 18131360725603122179
53812653 166 18271525291043579449
6333449 129 18341890757939552853
75552 356 18410572894519914826

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
4.86
1.77
0.68
3.87
0.39
-0.02
-0.28
1.08
-0.89
-0.09
0.18
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.59

> <PUBCHEM_SHAPE_VOLUME>
125.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$