5358327
  -OEChem-09042104413D

 34 33  0     0  0  0  0  0  0999 V2000
    4.1692   -0.1189   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.1201    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.8674    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -0.9015   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.3217    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -0.2798   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.4226   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4555    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.6892   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6047    0.7461   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.1953    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -0.2282   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.2432   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.1043    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.2588    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.0944   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.8423   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    1.0219    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.8674    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.0605   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    1.2969   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.4415    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -1.2406    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -0.4316   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.2953   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.3286    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.6679    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -0.8093   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.3561    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    0.8978    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.7099   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615    0.4083   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.3292    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.3622   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5358327

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
11 -0.15
12 -0.15
25 0.15
26 0.15
3 0.14
33 0.15
34 0.15
4 0.14
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 9 hydrophobe
4 1 3 5 7 hydrophobe
4 2 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0051C2F700000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3193

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 17203611501472510111
11858739 19 18131356284934128990
12091667 2 18413671323188648803
12714333 28 16702304551061106361
12815109 37 17131834274061784554
13533116 47 17703791371600238174
14123238 8 11312060949837451886
14123256 10 11095882666055243221
1420 363 9727636119884674797
14251718 22 10159700191992403943
14251732 16 9511456727726369823
14251764 46 18410572885645137106
15531645 54 18334013895424655584
17834072 33 9079110059681761635
17834072 8 18260548922092175558
17834076 25 18410292514475008523
19489759 90 17632580444227305547
20281389 69 18113898269088541269
20621476 8 18040713628197039951
20645477 70 16414930646937904198
20767249 13 17203612596610036250
20767249 213 13039183719596750546
220451 1 15502372344139289418
22224240 67 13830125088581275564
22896161 15 9871741399645006613
23035841 295 12396297062569065384
23218964 4 18334294266494518389
23402539 116 18201715176388055741
23521765 1 18341894095129018374
28498 318 18336263449477120198
42788 4 18410856576819665248
4463277 17 13334734634964532294
559249 180 18342736347212595351
57583515 80 17132115740912810259
59755656 520 17458341962145777099
7062679 117 10159691400685336261
8209 1 18410855460128161805

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.95
0.89
0.7
0.14
0
0
-0.27
-0.05
-0.05
0
0.01
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.89

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$