7353
  -OEChem-10261506073D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.1121   -0.2461   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.4898    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.3579   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.5058   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.3495    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.4777    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.3843    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.4182    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    0.3332   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -0.5065   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.5799   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.3287    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.1140   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    0.5823    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.3010   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    0.6753    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.4302   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -2.0876    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.8388    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -2.0352    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.3071   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.0056   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    0.9519    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.4519    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -0.7334   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    0.0198    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7353

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 4 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001CB900000001

> <PUBCHEM_MMFF94_ENERGY>
4.4779

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15863787288072540804
12932764 1 16773788178485900990
14123238 8 8934994884791351502
14325111 11 18343022168848462476
17834076 25 18408601444401547805
190213 19 18408603669463547902
20201158 50 18342175565826865399
20211469 26 18343862212516450164
20279233 1 18201723950478941678
20281407 28 18060699511184776690
20645464 45 11818994058847216681
20645477 56 17676482809711317357
20645477 70 17845935109204013846
20711985 327 16486975132641043008
21061003 4 17988646332478743969
21119208 17 17821726130702268198
22485316 2 17894344480366327154
23402539 116 18131060520026146652
3248919 1 18409457968243938116

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
8.31
1.12
0.79
7.42
0.08
0
1.4
0.96
-0.79
-0.24
-0.4
0.01
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.081

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
