22062
  -OEChem-10101915423D

 56 55  0     1  0  0  0  0  0999 V2000
    1.4913    3.0597    1.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    4.3393   -0.9446 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    2.7895    0.1971 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    2.1977    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    1.4924   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.2681    1.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5278    0.1423   -1.4486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5700   -0.4046    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.2819   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.6989    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -0.8832   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.0443    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    1.5426   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -1.0837   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -1.6019   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.7624   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.0221    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -1.8445    2.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.4873   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.4606   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -3.3448    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.0065    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.2376   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.1370   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    0.3509   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.5043    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.3750    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -0.1228    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.1116    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -1.0840   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.8345   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.3911    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    0.4058    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.2393   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.9357   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -1.8464    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.3413   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -2.4072   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -1.5139   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.0145   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -2.4979   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -1.2417    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.1016    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.4757    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.5052    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -2.4477    3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.2281   -4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.3644   -3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.3206   -3.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -3.2434   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401   -1.7486   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -2.9251   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -4.1567    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -3.2918    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.5945    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    4.0155    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 56  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22062

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
12 0.28
13 0.28
2 -0.68
3 1.47
4 -0.55
5 -0.55
56 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
5 6 8 10 14 16 hydrophobe
5 7 9 11 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000562E00000001

> <PUBCHEM_MMFF94_ENERGY>
10.9503

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17981035320277042770
12156800 1 16687034387366551781
12160290 23 17834705715034214184
12633257 1 17703515385290519394
13083527 12 18059282274987973984
133893 2 18054241087547735185
14178342 30 16988298494507463367
15342168 16 8862674486326830379
19032999 76 18269821069548467810
20626108 58 18201152247693166943
21315764 21 16877660166832361967
23419403 2 16958943754554570512
23728640 28 17391369402863970600
238 59 17907305699449017285
3027735 51 16881300495313423554
312425 83 15575009423591866854
3797600 57 15266506290791292496
46194498 28 15647923537287922326
469060 322 15982532297546697116
484985 159 17685752659059542582
621550 5 7920779031472058076
85463 6 18337679590156510698
9981440 41 16479626835025056208

> <PUBCHEM_SHAPE_MULTIPOLES>
431.98
8.61
4.65
3.32
1.62
3.92
0.65
-12.22
0.13
-2.31
-0.62
1.02
-1.41
-2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.074

> <PUBCHEM_SHAPE_VOLUME>
286.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$