70432666
  -OEChem-04262417273D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.6852   -0.0404   -2.7892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.6948   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.1471    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -1.3147   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -0.6522   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.8074   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.0570   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -0.6482    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -0.6136    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.5465    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    0.5423   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.0486    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    1.1874    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    1.4720    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    2.8861   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.2655   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9885    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -3.3265   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -3.2743   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.0991    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.0096   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.0489    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.2525    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097    1.0823    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.7214    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.4816    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.0305    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.8912   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.3344    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    3.5097    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70432666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
66
37
70
14
25
69
39
62
13
31
15
58
22
72
54
65
7
17
30
60
64
71
34
32
50
44
42
46
49
23
10
29
68
36
21
53
59
24
56
63
40
8
5
12
67
26
47
4
41
55
57
52
35
1
27
19
33
11
61
48
16
51
20
6
43
3
38
9
18
45
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 0.14
14 0.28
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.2
5 -0.14
7 0.18
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 hydrophobe
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0432B79A00000002

> <PUBCHEM_MMFF94_ENERGY>
31.6468

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16515693212675310391
11640471 11 17846205674810609808
11769659 78 11241973702496599985
12173636 292 18054788657107088548
12633257 1 17676480674870218664
13538477 17 16844144784949265439
14142880 1 17903628932265430580
14289901 80 18271530802029952483
14817 1 12651723440707845214
15342168 16 18263929997646994429
15534591 1 17986396809156058780
15775835 57 17917711318116658864
16945 1 18266737991599005055
17357990 137 17560525010283640120
1813 80 17555747512540719390
19049666 15 16953072242250439882
19765921 60 17988637544838447794
19786989 88 18409443678761273627
20231682 184 17988651765659871821
20645476 183 17489864934279606847
21061003 4 18044933468041545406
21475661 188 18043802087962726861
21524375 3 18130507538987055672
22892500 29 18264213508685596871
23175994 123 18120099377451705858
23559900 14 15864622861196771642
25610 171 16298374734807571165
27216 239 17901104445104898472
2748010 2 16083339827692312691
31174 14 18114460046235926162
3286 77 18042405733663775587
430814 3 17917998286477600630
474 4 18413107255731529489
5902787 121 15069492443357662129
77492 1 17631717297202622103
81228 2 17538846188996675194
90316 7 15285631084581322589

> <PUBCHEM_SHAPE_MULTIPOLES>
298.82
5.64
2.3
1.73
0.78
0.12
1.27
4.2
-1.87
-2.55
-0.13
0.9
-0.14
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.037

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$