3063228
  -OEChem-04252409583D

 21 20  0     0  0  0  0  0  0999 V2000
   -1.3890    0.4336    0.5291 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.1037   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.3403   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.5811    0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    1.2034    0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.8360   -0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.0777    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.0444   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.2521   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    0.2061    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.9880   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.1157    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.0378   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -1.9400    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    2.0454   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.4702   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.3662    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -1.4334    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    1.1819    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    1.9965    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970   -0.7857   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3063228

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.37
10 0.64
15 0.4
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.7
20 0.4
21 0.4
3 -0.85
4 -0.85
5 -0.85
6 -0.85
7 0.25
8 0.23
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <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>
002EBDBC00000002

> <PUBCHEM_MMFF94_ENERGY>
21.5064

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18187366519364536217
12162725 195 18408885139607337985
12932764 1 16443057309543501962
14325111 11 18410857663504530347
15775835 57 18410578387545884981
170605 34 18335704931444651578
18186145 218 18186802469736021894
190213 19 14620793812240165539
20281407 28 9511463311964151007
20711983 171 18343304768568645196
21293036 1 17489869362222102971
22485316 2 9799690381054179419
23402539 116 17846488219381707828
449060 50 15719684237748336886
528716 315 17489873747768710561

> <PUBCHEM_SHAPE_MULTIPOLES>
184.74
7.47
1.23
0.75
0.24
0.05
-0.02
2.06
0.19
0.02
0.05
-0.02
0
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.773

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$