7797
  -OEChem-04262416383D

 29 28  0     0  0  0  0  0  0999 V2000
    2.8796   -0.4615    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.5755    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.5726    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.2714   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.3108   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -0.6070    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.5043    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021    0.2260   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.3523    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    0.2086   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.7992   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -1.2577   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.1878    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.9698    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.8738   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.9208   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.0122    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.1920    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.3194   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -1.0989    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.1827   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    0.9291    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -0.4220   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.7976   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.8283   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.8529    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -0.3163   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -1.4381    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -1.4623   -0.9167 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  9  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  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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>
7797

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
10
104
113
61
77
16
22
82
105
88
4
41
84
6
8
35
114
63
101
110
12
106
24
44
11
23
37
3
73
108
15
67
14
5
103
33
64
111
87
17
58
95
68
28
31
26
89
38
96
2
86
99
56
19
21
74
81
47
69
62
109
93
60
27
30
80
46
29
71
98
70
75
66
78
100
55
85
91
7
76
13
92
59
43
107
42
54
97
65
18
79
51
53
36
48
50
45
25
90
57
9
112
39
94
40
32
83
49
102
34
52
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
7 0.06
9 0.66

> <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>
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>
00001E7500000001

> <PUBCHEM_MMFF94_ENERGY>
0.3783

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10735879473556074775
114248 4 9151173155984161343
13690532 89 18412826876224563138
14123238 8 11240000057665567259
14251718 22 11386371448023193905
15242439 84 18113053848716542387
17834072 33 18340487862775402796
17834076 25 15574714694915129947
187816 3 16008750203908619497
20279233 1 12607408827394325301
20645477 70 18340770330375479174
20719005 15 18410856559645103299
20724930 37 17489588969513866908
20767249 213 10735869578252326058
21119208 17 18342738528965641539
23218964 4 18408039594044117695
23402539 116 17703784817426877373
42 15 18272090500017734527
42788 4 18410012139405519055
449060 50 9511462225300333115

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.66
0.97
0.6
4.13
0.18
0
-1.64
0.27
-0.43
0
0.04
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.539

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$