9272
  -OEChem-10091907323D

 28 28  0     0  0  0  0  0  0999 V2000
    1.2040   -0.2634   -2.4553 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -0.0217   -0.5204 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.3801    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.6417    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.8880    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.5821   -0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.1927    0.6387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -2.4715    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    2.0065   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -3.5953    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    2.3647    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.5845    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.4569    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.8463   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.0255    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -2.8221   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.1468    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.1722   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    2.6291    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -4.4558    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -3.2618    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -3.9132    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    3.4142    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    2.1889    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.7369    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    2.3959    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.7840   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.1876    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.39
13 0.16
14 0.16
15 0.16
2 1.49
26 0.15
27 0.15
28 0.15
3 -0.55
4 -0.55
5 -0.35
6 -0.62
7 -0.62
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000243800000001

> <PUBCHEM_MMFF94_ENERGY>
20.2291

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18129950104035633636
11578080 2 17679580039435492132
122479 349 17913204558079394568
12346645 44 18343300409166510936
12932764 1 18266194846051054469
14178342 30 18187656846405929243
14787075 74 17767117979528708983
14817 1 12165829813667249710
15375462 189 18046919177367082386
15852999 172 17749388216960200259
15906896 17 17838050769319690006
170605 34 18131075952002052420
201361 129 18412546491979687256
204376 136 18190459544384338512
20600515 1 17266376878031272240
20602899 9 15481288191302666380
20645477 70 18271806783542946927
20671657 1 18338802221409046874
21524375 3 18129660932372306060
21650355 55 17328007777538848146
22445834 79 18265617576513163907
2255824 54 18337676317328543218
23419403 2 17607220096816270254
23559900 14 17559684923354938597
298252 57 17274542165133340924
305870 269 18409446994549905064
3248919 1 17130989755175362429
3250762 1 17754715166456287116
474 4 18336550524495429988
603831 33 18058714923151653271
633830 44 18343303708144597268
68419 9 17128412624431651110
7364860 26 18340770334406227886
81228 2 17543624692305626538
81539 233 18341611546727287524

> <PUBCHEM_SHAPE_MULTIPOLES>
288.82
6.49
3.13
1.34
3.03
2.74
-1.06
-3.82
1.37
-3.66
1.62
-0.71
0.32
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.093

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$