5352834
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.9165   -0.5957   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    1.4944    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.3051    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -0.8901    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -0.1518    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    0.2634   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.8007   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    0.3352    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    0.3194    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.2704   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.1474    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.6740   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.6138    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.7535    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.7040   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.1745    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    0.6697   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.6192   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -0.4991    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.1463    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -0.0235   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -1.1084    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.6007   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.4807   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352834

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
17 0.15
18 0.15
2 -0.57
4 0.14
5 0.28
6 -0.29
7 -0.29
8 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051AD820000000E

>  <PUBCHEM_MMFF94_ENERGY>
8.8445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334300872286218420
114248 4 16200149919517129940
12162725 195 18334017189590868052
124424 183 14201394997614413303
12932764 1 16701726173453438487
13380535 76 18334015003584786050
14325111 11 18410577262211679895
14390081 3 18411141320403638225
14897335 6 18408884044644248866
15242433 33 10375875186167546832
170605 34 18335141977275416706
17802600 8 18335977635998131468
19107657 47 17095234826418908916
20279233 1 15574716876500138203
20281407 28 9367351418381327886
20645477 70 16199884890497736694
20828058 44 10881398751298227108
21293036 1 17060621109344005370
21524375 3 18335420183834775586
22169311 14 13551195506320337333
22485316 2 9871752373349621516
23402539 116 18342729749767691270
23402655 69 18342170030188904109

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
8.64
1.17
0.71
0.25
0
-0.02
2.2
-0.1
-0.12
0.07
0.17
0.04
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.114

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
