228398
  -OEChem-05042420463D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.9707   -1.2180    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.8111   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.5178    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.9370   -0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -1.6916   -0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.8895   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.5466   -0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2184    0.2589   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.1160   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.6157    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    0.8480   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.5269    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.1551    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -1.7766   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.3043   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    0.5569   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    1.1296    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8142   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.4955   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -1.9661    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.6307    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.0497   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -1.3315   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.7351    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.5452    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.5591    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  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 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228398

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00037C2E0000000D

> <PUBCHEM_MMFF94_ENERGY>
18.9812

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409448068376294157
12162725 195 18131073684311911649
12251169 10 18187076282607069016
12932764 1 17704070724224158109
13296908 3 18409172099558043999
14325111 11 18410295800546957255
15775835 57 17346309431939887276
18186145 218 18341337678205943749
190213 19 18408885122865266717
20528008 55 18411418414872474615
20645477 70 18201718401629303711
3248919 1 18335695078668095542
449060 50 18410576222898257069
449060 62 18272939344585460020
522135 26 9367350335917648413
69090 78 18413103970588125439

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
7.76
1.42
0.8
4.42
0.03
-0.13
0.58
-1.16
-0.8
0.1
-0.38
0.05
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.119

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$