11957428
  -OEChem-05042419103D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.3693    2.8070   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.3142    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.1779    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    1.5081   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.1252   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    1.5456    0.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4619   -1.2097    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -1.1881   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.4567   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -0.4381    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.4703   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.0008    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -0.6489   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    2.3299    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.7103   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.3176   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.9354    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    1.4940    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -2.0181   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -1.4288    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.9974   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.4112    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -2.1519    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.4245   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    3.5009    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.4405    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.4414   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11957428

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 -0.14
11 0.5
2 -0.57
24 0.15
25 0.4
26 0.15
27 0.06
6 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B674B400000001

> <PUBCHEM_MMFF94_ENERGY>
3.7065

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 8862673403504409121
11127187 94 18261667091332146837
12500047 106 18049997793087799180
12757275 245 18338518543187674054
14251710 61 18413109463650836846
14252887 29 18194679499944372833
18342897 69 18337387149949016802
20281475 54 18411986896321968401
20645477 70 17903061571987381119
20671657 53 18336549429426027581
20724930 33 18411700975985404660
20871998 184 18130785624944510812
20871998 22 18267581484647912289
21061003 4 16917061149070774640
21499 59 9150910342803888843
23403322 49 18408882931999851334
23500284 5 18412829083747985315
27216 239 10519694618416050167
3086196 2 18341326713012187720
4416823 128 18411699919444587811
449060 23 18335421253186446498

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.94
2.48
0.67
6.8
0.62
0
-6.9
-0.32
-2.33
-0.03
-0.03
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.407

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$