5366844
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4228    0.4532   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    0.7008    1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -0.0620   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.2453   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.8433    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    0.2012    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.6440    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    1.6758    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -1.6401    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -1.4422    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    0.0213    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.8246   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.4104   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    1.0013   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    0.3263   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.2996   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -1.9077    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.5170    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    0.0482    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.4093    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.3929    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    1.8703    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.2922   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    2.0070    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -2.6605   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -2.0072    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.8157   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.4788   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    2.0010    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    2.0397   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366844

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
70
73
67
102
12
15
64
106
25
63
109
4
3
31
32
21
22
78
91
6
49
50
60
37
14
26
95
18
38
5
94
34
35
80
59
100
23
108
42
19
20
46
104
58
88
47
28
7
54
98
8
17
61
79
89
92
96
107
74
9
101
68
110
62
97
39
13
30
29
52
72
71
75
99
36
86
83
43
81
2
56
103
65
87
24
76
44
53
57
93
90
11
66
84
105
40
69
55
77
51
45
85
16
48
41
27
82
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.2
11 0.66
12 0.28
2 -0.57
21 0.15
25 0.15
5 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E43C00000046

>  <PUBCHEM_MMFF94_ENERGY>
10.7431

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410007762485801853
10799339 124 17458057136782838586
11127187 94 12679176068979609601
11543360 7 16200426987857388476
12500047 106 18411139173469123198
13675066 3 17894916230586464250
14123255 352 18339076090415394672
14123255 52 18335698317126281515
14251710 61 9583517633331944900
14897335 6 18408601439853801494
15239191 94 11386360465728657560
15775835 57 18187928344036513071
17041 49 17168144580986936252
1741750 31 18336266760553923051
177051 138 9871743594209777590
17834072 32 18409166576172442813
17834072 8 18338522928692454366
18186145 218 18271821115732833638
18915474 69 11671784892575059704
19782 4 18335412452619193461
20112054 60 18341618122184794513
20281407 28 11241968204859372122
20281475 54 12103575160280461070
20432913 95 12107787419322773908
20621476 13 17986942141201943368
20645477 56 18340496633220213147
20645477 70 17417544548789905166
20671657 53 12823293485848437402
20767249 442 18261386728472481577
20871999 31 17417795280448356567
22959321 105 17560519637417060326
23557571 272 18201446937978526199
23559900 14 18131355181417839846
23590187 39 8358261466531716268
4028521 119 18342737399189016469
449060 23 10447928364778439564
528716 315 12031794655804420351
5352402 22 12613031643811992584
548570 60 18273212023748755928
59345606 37 7997978985563527344
59345606 45 16271921657590373341
6430166 295 18187081732915208542

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.03
1.7
1.01
3.66
0.34
-0.01
4.53
-0.41
-1.01
0.03
0.1
0.2
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.528

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
