22182954
 OpenBabel05082101323D

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7085   -0.4885   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.6950    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.2122   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.5509    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    0.6517    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.4668    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    0.3388    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.0307   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.6660   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -0.3343    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.6260    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.0886   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.4537   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -1.4355    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    1.2908    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.2232    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    2.3723   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    1.7871    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    1.3061    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.1419    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.5174    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -0.1870   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -1.5969   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.6851   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.3422   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    1.2966   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.9250    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -1.4914    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -2.3981   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22182954

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
28
89
57
93
12
99
78
10
86
81
46
4
109
41
2
40
108
23
42
6
61
43
105
9
79
66
111
107
92
15
69
63
101
55
17
36
88
39
3
104
51
60
96
71
27
19
97
48
13
14
20
59
64
82
84
22
70
80
56
26
72
65
106
44
54
85
68
91
53
90
98
110
11
87
62
47
32
8
38
5
34
16
100
7
74
18
83
58
50
49
73
37
77
29
94
76
33
103
31
30
52
102
67
95
24
25
21
35
75

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
01527C2A0000001C

>  <PUBCHEM_MMFF94_ENERGY>
9.5646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 8935004788980875767
10857977 72 16630528431641309913
11062470 55 18131637785247996513
12932764 1 18412267233074401396
13549 16 13695862589320000850
13705890 14 16805327695140203826
14251710 61 18042129769257018226
14251717 144 18333726944422905162
15375462 189 18412830195922949435
15477762 27 17895196640115704460
170605 34 11024109832543988588
177051 138 18411980226564805342
18186145 218 15357701876784640901
19107657 9 8574712416349602239
1986462 14 14345793864217187611
20201158 50 18040155123413678067
20281407 28 18333731325268305229
20281475 54 18261117395552907047
20645477 70 18040709260199897687
20671657 53 17022908908820789278
20711985 327 18273218616201970709
20828058 19 18261671476462198146
21501925 9 17703788163021700061
22485316 2 18410289220519916125
22959321 60 14836121048553573203
23402655 69 11746927685680052671
57812782 119 17022619788427849103
581208 293 18260827116209698802

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.85
1.35
1.03
0.86
0.14
0.01
2.97
0.81
-0.66
0.05
0.6
0.02
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.136

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
