5362620
  -OEChem-10271502283D

 29 28  0     0  0  0  0  0  0999 V2000
   -3.0039    2.2787   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.7807   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.1860    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.2212    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.5780   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.1491    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.5058    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.7398   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.3020   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.1072    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    1.5371    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -1.6677   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.3013   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.0847    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.2856    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.3399    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.7446    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.0747   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -0.3202   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -3.2096    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    2.4286    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    1.0244    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    1.7751   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -2.4822   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -0.1721   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.3666   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.0159    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -0.5234    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    1.8928    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362620

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
85
91
38
147
57
128
7
69
117
71
34
102
9
55
93
145
152
89
51
82
46
126
3
127
28
61
35
80
83
125
31
49
120
133
66
53
130
17
72
122
52
134
137
78
107
14
42
136
58
8
62
129
2
65
74
106
86
146
4
108
12
47
54
5
149
100
77
13
135
70
11
94
104
63
19
118
143
36
23
30
114
111
81
119
20
75
105
87
43
6
16
97
142
44
141
140
90
96
79
29
123
139
59
21
76
144
132
151
88
148
26
73
50
116
27
22
41
40
121
95
150
101
110
92
109
112
115
18
153
60
24
45
103
37
138
98
99
68
113
15
131
32
25
64
84
33
39
48
56
124
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.45
20 0.15
24 0.15
29 0.06
4 0.14
6 -0.29
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051D3BC00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2949

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18261114101392086414
11046707 91 9367354729890705792
12006461 19 8574715697936517124
122479 349 18334019397409656698
12346645 44 18335419058278979011
13618510 140 18340486643189612209
14123255 352 18409727370205138988
14123255 52 18410010996575239036
14123260 362 18262528099268307940
14251710 61 9727340342640683157
15775835 57 18410857629234443369
1741750 31 18413670218754494842
17834072 32 18411138017453124393
18342897 96 18343578542811574799
18915474 69 10519987093268047632
20211469 16 9295281742384170291
20621476 13 17254264627601712117
20621476 66 18409173216851304396
20645477 56 18201164363875205594
20645477 70 16773253837715944502
20653085 51 18411990130459001938
20671657 1 18121783828901604823
20671657 53 10303802194461015883
20767249 271 18412821408773516912
20828058 19 8430308026735214271
21524375 3 18340761546945624147
22182937 141 18341621450758322377
22485316 2 10087652481064763598
22926399 65 18343021112202313232
23402539 116 18125714832100275479
23403322 49 9583518707079232049
23500284 214 18409174328540510802
23590187 71 18413669114916511096
27216 239 18260552238144661825
305870 269 18334574590446900306
57483677 103 18333734636608995292
58143232 49 9583515421529152706
59345606 38 18336824208791537749
6430166 295 18411134715202931442
8199 26 18411138008963039880

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.01
2.33
0.83
7.38
0.23
0.01
6.39
-0.08
-1.67
-0.1
-0.11
-0.03
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.3

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
