118987360
  -OEChem-04242409523D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.1176    0.9060    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.4120    0.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.8634   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.4424   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    0.5300   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -0.0088    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    1.5647   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -0.1331   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.2667   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.5921    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0442   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.0120   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.0258    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.6131    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.1428    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    2.2528   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.4886   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.1668   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    1.5955    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.8808    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  3  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118987360

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.18
19 0.4
2 -0.21
20 0.18
3 -0.21
4 0.23
5 0.09
6 0.09
7 0.28
8 0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07179A6000000001

> <PUBCHEM_MMFF94_ENERGY>
7.4353

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17458334252631585252
13024252 1 14418125227796779055
14325111 11 18338517426274637541
20645464 45 18342741810246783318
20645477 56 18411699898507938412
20653085 51 16916237550294798217
20871998 184 18341056331814969303
21028194 46 18264776462765297421
23235685 24 18341326704179698845
23402539 116 18342161298219529333
23500284 214 18343867701527060568
3248919 1 18335411405274712878
6333449 129 18412539937764505012

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
5.58
1.46
0.85
5.2
0.36
0.06
-2.3
-0.96
-1.19
-0.02
-0.17
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.121

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
