9576089
  -OEChem-04162405343D

 22 21  0     1  0  0  0  0  0999 V2000
    0.8311    0.3413    0.1507 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.1307    0.4302    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    1.7367    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.5380   -1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -1.7127    0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -1.0008   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.6141    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1955   -0.5430   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.5805   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.3009   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.0572   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.8919    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -1.2118   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.3902    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.7683   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -1.4887   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.9272   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -1.4368    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.2514   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    2.5223   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.5951   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -0.9983    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  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 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576089

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 -0.29
11 -0.3
17 0.36
18 0.36
19 0.15
2 -0.5
20 0.5
21 0.15
22 0.15
3 -0.65
4 -0.57
5 -0.99
6 0.19
7 0.33
8 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00921E9900000001

> <PUBCHEM_MMFF94_ENERGY>
6.2849

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17632298960697602740
12162725 195 17968668215066178244
12932764 1 17132112429292720966
14325111 11 18334581243788695406
15775835 57 17240197712026433093
18186145 218 18335712611331220206
190213 19 18259985976976982086
1986462 14 18334301971998410374
20112054 60 18341898489065314920
20201158 50 17917715682235649454
20711985 327 15195570117441619680
21293036 1 17275100626655890814
23380061 127 18113900506760922198
23402539 116 18411414016762679887
3248919 1 18411984633142988518
42627469 27 17095247999262901800
528716 315 18409459089161895596

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
6.77
1.28
1.02
5.75
0.05
-0.13
-0.18
1.24
-1.23
-0.1
-0.06
-0.15
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.501

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$