636373
  -OEChem-05102422043D

 26 25  0     1  0  0  0  0  0999 V2000
    2.4145   -1.1194   -1.5126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -2.1668   -1.1067 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.3129    1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.5723   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.9716    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.0936   -0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.1764   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.0731    0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1391   -0.0418    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.0060    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.5631   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.5357    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.8666    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.2305    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.2915   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    0.7548    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -0.9776    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.1288    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    2.3456   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    1.7394   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.7137   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.6563    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.1799    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -0.6825   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -1.3694   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.1663   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636373

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
65
70
37
59
39
27
66
41
53
50
40
10
35
51
63
71
32
34
31
58
67
48
54
44
26
55
13
52
25
61
36
42
9
16
38
60
49
17
45
56
46
33
68
14
43
28
20
22
69
7
21
29
23
6
64
57
62
24
15
47
30
19
8
5
18
3
11
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
12 0.23
13 0.66
15 0.37
2 -0.41
24 0.18
25 0.18
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 0.29
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 13 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009B5D500000001

> <PUBCHEM_MMFF94_ENERGY>
27.6764

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18411144601896016966
11322862 65 18202290190978912975
12138202 97 18272923912852355287
12202030 40 17704080619908267294
12932764 1 17894914022683097636
14115302 16 17988372498222335844
14251711 518 17894908525051294237
15775835 57 17749116590528128332
15852999 172 17917135105446619950
16945 1 18114473257539387264
18186145 218 18056768628477572165
18522851 268 18271250516236858862
18522853 303 18260269693478274238
20201158 50 17632302229004483638
20279233 1 17489871544155270490
20645477 56 18343866614926695409
20645477 70 15769499729284575996
20871998 184 18340496659390917599
21501502 16 18337111297042486892
23235687 12 18410862087552869524
23402539 116 18341316808654261293
23557571 272 18201440341277901264
3248919 1 18131075921989807944
58051976 100 18411422821113677878
69090 78 18412261714436798535
8030462 33 17458061590321137042
81228 2 18197769097986551867
9939556 21 18408042922548774538

> <PUBCHEM_SHAPE_MULTIPOLES>
252.64
5.65
1.84
1.38
0.72
0.85
-0.1
-0.45
0.38
-1.28
0.74
0.5
0.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.632

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$