16591
  -OEChem-09042105463D

 20 19  0     0  0  0  0  0  0999 V2000
    0.8531   -1.4297   -0.2648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.1512    0.6782 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819    0.0308   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.0333    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.2545    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -0.2009   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.1109   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    1.3524    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -0.8698   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.0255   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.0296    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.9349   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.2791    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.2386   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    2.1772   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.7173   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.7913   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.7239    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    1.5139    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    2.2233   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16591

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
18 0.15
19 0.15
2 -0.23
20 0.15
4 0.23
6 0.37
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 8 hydrophobe
3 1 3 4 hydrophobe
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000040CF00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.8467

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18407764732984869925
10149128 76 18411420604873512690
122479 349 18333734645225199530
14251710 61 10375568431266832101
14325111 11 18410011043819911766
14390081 3 18410573959751061903
15775835 57 18342174466336070351
170605 34 18408886200538386003
177051 138 8574710204314675368
20211469 26 7925914764126901985
20281407 28 9871753494125264574
20605781 2 18335981991669755117
20671657 53 13686301279154631522
20711985 344 13182472005935313947
21119208 17 16200434667158836292
21293036 1 17203609310807242906
22485316 2 9583522001266121190
23235685 24 18335415768344306927
23500284 214 18261117382551902409

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
7.66
1.52
0.77
1
0.03
-0.02
-4.78
0.11
-0.01
-0.09
-0.06
0.11
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.721

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$