21277137
  -OEChem-05142403583D

 22 22  0     0  0  0  0  0  0999 V2000
    3.7923   -1.7672   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    0.9658   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -0.5391   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    0.8566   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.1910    0.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -0.3266    0.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.2090    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.1972   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.1969    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.8343   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -0.5929    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.5969    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.6052   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    0.0540   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.2446   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.9533    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.6453    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    2.6426    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.1925    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.9810    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.2870   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -0.2422   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21277137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
2
7
9
12
3
13
4
8
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.09
11 -0.05
12 -0.14
13 0.54
14 0.78
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.37
21 0.45
22 0.5
3 -0.65
4 -0.57
5 -0.52
6 -0.41
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 14 anion
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
32

> <PUBCHEM_CONFORMER_ID>
0144A9D100000001

> <PUBCHEM_MMFF94_ENERGY>
29.0781

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.047

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411139138850363224
11987891 27 17132110230169037269
13571099 22 18412268332886384682
13690532 89 18272934890562085651
14251717 144 18342459227163501734
14576447 43 17988916829492711223
14993402 34 17775009002782753220
15477762 27 18343585135586231030
18186145 218 18187649076709838075
200 152 18060418006454460001
20279233 1 18040441005095289427
20606313 2 18410856572867706304
20645477 70 18341054034102508750
23402539 116 17531238508591765167
23402655 69 18342173354256279157
3268164 11 17095509717917773399
4072396 5 18337942464189122832
42 15 9871753498715468643
522135 26 18413671309470264634
5281201 14 18260831483991199997

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
9.31
1.43
0.75
9.65
0.01
-0.05
0.34
-1.71
-1.54
-0.07
0.38
-0.06
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.159

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$