13147009
  -OEChem-10091917003D

 33 32  0     1  0  0  0  0  0999 V2000
    0.6025   -0.5814   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.3180   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.0709    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.2690    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2011   -0.0656   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.9642    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.1308   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2688    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.4662    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.2392   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.7370    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.8230   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -1.6680    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.2135   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.3650   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.1756    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.8729    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    0.9885   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.6854   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    0.5576    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -1.1444    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.3892    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    1.3068    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    2.0604   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    3.1070   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    2.5170   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.6247    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.3578    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.0062    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.5308   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.0114   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.6944   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    1.0610   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13147009

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
8
64
40
22
51
33
57
17
5
21
62
54
43
56
46
41
49
55
23
60
44
53
2
15
20
36
59
18
32
34
66
52
16
30
58
65
47
14
29
28
12
45
38
37
4
63
25
9
27
50
13
39
48
42
24
61
7
19
26
35
10
31
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.27
11 0.27
2 -0.68
3 -0.81
30 0.4
4 0.28
5 0.27
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00C89B8100000003

> <PUBCHEM_MMFF94_ENERGY>
17.2201

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18340493386694344930
10726558 24 17775010050475523407
12500047 106 18273210915779133814
12932764 1 18200868582367901898
13237642 15 11314316079100079052
14123255 352 18259981552976525316
14123255 52 18334853862105128140
14123260 362 18333453153327271028
15775835 57 18335698300078359177
1741750 31 18343017761689907578
17834072 32 18335699386510491052
1986462 14 18201721803448837646
200 152 9511459996228169776
20211469 26 9007055751351733562
20645477 56 18343024406167753666
20645477 70 17203059491354966214
20828058 44 8934732089044149012
22926399 65 18411696574055597384
23402539 116 18270673290139563543
23403322 49 10663811971081842709
23500284 214 18412270514481903409
23557571 272 18059304274121356230
23559900 14 17846498137273519274
27216 239 18041000613912632057
4175511 318 18131070454496329846
42627469 27 17894347778827318578
58051976 100 18201721816196784518
9882013 296 13623534558487474608

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
8.84
1.85
1
11.6
0.05
0.05
4.76
-0.21
-2
-0.52
-0.4
-0.07
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.746

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$