21721021
  -OEChem-06282409283D

 19 18  0     0  0  0  0  0  0999 V2000
    3.4493    1.2846    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7132   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    1.4100   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.6858   -1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.1412    0.7629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.9906    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.0101    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.1929    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.1703   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.2006   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.9811   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -1.9261    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0338    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.9128    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    0.1872    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.1316    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.9617    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    1.2815   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.4689   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21721021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
17
44
7
42
31
41
5
24
6
40
4
3
13
21
8
30
38
16
43
11
19
39
32
45
20
33
46
10
18
28
34
27
25
23
26
36
12
37
29
22
15
2
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.78
17 0.37
18 0.5
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.73
7 0.3
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
014B6FBD00000001

> <PUBCHEM_MMFF94_ENERGY>
3.1016

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17676775283782742157
12897270 3 17561076999506928307
12932764 1 18059851766350537179
14325111 11 18408322189722501538
14390081 3 18186801382993108561
15775835 57 18334854987576340389
20281407 28 11455894658636400650
20653085 51 18411986844929800675
21293036 1 18272368715061559107
22169311 14 11314299542663664407
22485316 2 11384114124454323977
3248919 1 15719675463009085386
528716 315 17060341854954979565

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
6.08
1.2
0.95
0.84
0.13
-0.08
2.21
-1.48
-0.17
0.11
-0.11
-0.19
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.792

> <PUBCHEM_SHAPE_VOLUME>
109.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
