643731
  -OEChem-09042105423D

 24 23  0     0  0  0  0  0  0999 V2000
   -3.9583   -1.2470    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.4997   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.8986   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    0.4919    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.2352   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.7266    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.7288   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.9026   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.3279    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.8355   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.3983    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.1839   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.6436   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.3885    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.7824    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8754   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.3255   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.3851    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    0.2086   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.3159    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1793   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.3268   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8205    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.3166   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643731

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D29300000001

> <PUBCHEM_MMFF94_ENERGY>
2.8515

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18202284718752630183
13922767 16 9727091840191116436
14128692 85 18336271158611107108
14251710 61 18337677511529976595
14252887 29 18338234989425641553
14390081 3 9007061287923293485
15276787 5 15554449569811696695
15775835 57 8718827582871344427
177051 138 18201153356074485943
17834069 15 10807932631362271428
17834072 8 18334566924921475941
18511873 20 11023817350103947782
19766037 51 18260558839419776731
20281407 28 18341331085241233794
20645477 70 18191575561977576271
20711978 78 18198042858679811437
20711983 138 17630316433542055264
20711985 344 17896589592684220325
20724930 31 18341894095572344426
20767249 145 11455884746226369382
20871998 22 18411132541390479352
20871999 31 18114742638136197093
449060 23 18410575058914393659
58999712 33 9223226309263379758
94968 8 18261392290639993147

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.1
1.78
0.93
1.7
0.5
-0.12
-4.19
0.66
0.14
0.15
-0.41
-0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.811

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$