5469190
  -OEChem-04232405363D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.4528    0.3533   -0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.8132   -0.2165 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1477   -0.2519   -0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.1695   -0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    1.7393    0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.7984    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.0807    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.2434    1.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -0.6269    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -0.7784   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.5383   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.2954   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -2.6303    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    3.0143    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.0278    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.7419    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.0454   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -0.5413    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    1.0855   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -3.6983    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    3.6673   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    3.4460    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    2.9010   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.5217    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    2.0853    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5469190

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.66
11 0.63
12 0.27
13 0.6
14 0.3
15 0.36
16 0.37
2 -0.27
20 0.06
24 0.36
25 0.36
3 -0.31
4 -0.5
5 -0.73
6 -0.66
7 -0.66
8 -0.72
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 5 donor
1 6 acceptor
1 8 donor
3 4 7 10 cation
3 6 7 13 cation
5 6 7 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0053740600000003

> <PUBCHEM_MMFF94_ENERGY>
27.2491

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270682090564216000
124424 183 18131355219977145270
12716758 59 18412263969178688394
13380535 76 18410855447396715126
13764800 53 18334582373001026091
14648413 74 17688595957547228539
17846911 113 18410568509416451337
20510252 161 18339366390990411426
20671657 1 17619073832843615197
21524375 3 18339921498354675063
2306618 200 18201451306107816746
23402539 116 18342170111629817559
23559900 14 18342458179940424852
2748010 2 18118977896970804311
305870 269 18190744120015901744
3071541 12 17905893573904723775
3071541 236 18187357783280035915
6333449 129 18339927111803214263
7364860 26 17908985400770653103
81228 2 18193288596255397371
84936 182 18053374397280469497

> <PUBCHEM_SHAPE_MULTIPOLES>
247.38
5.92
2.83
0.73
6.02
0.11
0.08
3.45
-0.5
-2.28
0.52
0.26
0.1
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.526

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$