1550569
  -OEChem-04272400453D

 20 19  0     1  0  0  0  0  0999 V2000
    1.9064   -1.5375    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.2740    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.8494   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    1.1302   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    1.3379   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.6038    0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    2.4947    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -0.5576   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8721    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.7673   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2826   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    1.4607   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -0.3390   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -1.1150    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.7421   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.7565    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -2.3317    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.5807    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    3.2023    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    1.0201    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1550569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
25
7
5
27
14
15
3
23
20
22
12
26
9
10
24
18
19
4
2
17
6
11
21
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 0.66
12 0.69
16 0.37
17 0.5
18 0.37
19 0.37
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 -0.8
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 1 3 10 anion
3 2 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0017A8E900000001

> <PUBCHEM_MMFF94_ENERGY>
16.6434

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.842

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411138064829035990
12716758 59 17909273820962688840
14648413 74 18262514776264048197
15490181 7 18122624113482763186
15775835 57 18266184005078865021
16945 1 18269265785974123439
20653091 64 18189060797852375099
20711985 344 17256537838200712124
21028194 46 18262516021551356537
21040471 1 18121780796743851356
21501502 16 18408887360601614115
21524375 3 18192711361119085882
23402539 116 17262984257409722270
2748010 2 18265337389730963631
305870 269 18338223977045358168
528862 383 18334855017398479370
7364860 26 18341615884422560655
81228 2 17257090896496421146

> <PUBCHEM_SHAPE_MULTIPOLES>
207.65
3.63
2.65
0.91
2.75
0.94
-0.06
-1.7
0.35
-1.96
-0.03
-0.12
-0.18
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.404

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$