5722358
  -OEChem-05042420013D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.8459   -3.1818   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    2.0977    0.4805 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8379    2.8721   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.3412    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.6815    1.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    1.9535    0.1601 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.5340    0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -0.9113    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.4223    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.6237   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -2.0270   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -1.1916    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.4040   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6640   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.1372    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.7923   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    1.3400   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.9519   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.0202    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.2171    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -2.2008    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -0.1647   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -2.4476   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.6210    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -1.3488    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.1061   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.0675   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.3656   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   -0.3157    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5722358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
12
40
20
27
30
54
49
41
26
15
39
6
5
28
44
61
63
50
24
34
58
62
21
35
55
2
38
56
18
48
22
64
17
59
36
3
60
4
67
37
29
7
8
25
14
19
31
13
9
32
16
46
10
65
52
42
33
45
23
43
66
51
57
53
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.2
11 0.54
12 -0.05
13 -0.15
14 -0.14
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.5
5 -0.5
6 0.84
7 -0.62
8 0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 donor
1 7 acceptor
6 7 15 16 17 18 19 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10

> <PUBCHEM_CONFORMER_ID>
005750F600000001

> <PUBCHEM_MMFF94_ENERGY>
54.1386

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18263925600301700438
10730089 173 18411421704369290248
10912923 1 18040426711908436490
12107183 9 17974842874841776210
12173636 292 18340757200385836887
12236239 1 18113051657724331527
12390115 104 18059585637903807601
13167823 11 18334855048064903426
14251757 5 18343308088641843936
15842332 3 18042944571724084434
16988056 13 16030976474950924981
17818456 19 18124585389287856474
18785283 64 17906457628234666803
19489759 90 18131068251141346102
20300324 65 18338233868281012327
20325693 3 18272372005339115983
20645477 56 18343022177222145435
20871999 31 18272086119235573187
21033650 10 18267047027929376428
21426921 1 18340768255605451679
23175994 123 16415199022301538483
23366157 5 18046905979244292227
23402539 116 18413666911888035788
23402655 69 18333734641658115532
23557571 272 18130794481451937460
23559900 14 18128527348542040040
2838139 119 16663145350207021751
3472631 163 18410016524293322445
34797466 226 17702955867322142996
4214541 1 18411981368962646572
474 4 17458627856395382226
5104073 3 17894909672535433288
559249 180 18340764854376533650
573450 72 18409157827518993058
6327066 14 18191298283163354165
633830 44 17749112192940696322
7808743 9 18339360764894925169

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
12.62
2.49
0.92
12.42
0.28
-0.06
4.29
-1.47
-4.03
-0.25
0.67
-0.02
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.263

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$