389
  -OEChem-04242420323D

 21 20  0     1  0  0  0  0  0999 V2000
    1.8048    1.5544    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    0.4928   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.8622   -0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.4419   -0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -0.4239    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.0878   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.7202    0.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.1318    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    0.4732   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.4086    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.2951    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.9032   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.8126   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -0.9566    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.9545    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7686    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.6646   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.6670    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2949   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.6367   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.3250    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
8
41
38
45
39
31
36
18
16
44
40
42
15
35
37
5
20
19
47
29
4
2
34
11
25
17
9
43
30
14
22
27
7
32
10
33
13
12
21
24
28
23
6
26
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
17 0.36
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
3 -0.99
4 -0.99
7 0.33
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000018500000001

> <PUBCHEM_MMFF94_ENERGY>
0.2509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16588034532463815265
12897270 3 18343023311061869393
12932741 1 17822866290254169371
12932764 1 18343865511489053365
14390081 3 18261106383578688905
21040471 1 18188494712752299066
230 275 17603861183097967721
23235685 24 17822294621105635012
3248919 1 18411695448953312691

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
4.4
1.28
1
4.28
0.25
-0.03
-1.3
-1.02
-0.88
0
-0.21
-0.08
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.869

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$