17424
  -OEChem-10101915253D

 31 30  0     1  0  0  0  0  0999 V2000
    2.9197    0.4718   -0.7128 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.0257    0.1446   -1.4459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5165   -1.6184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.1545   -0.4972 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.1138    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.3052    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.7806   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.1986   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.4815    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    2.4082   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -2.6484    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.6966    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    3.3780    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -3.4880    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.7442    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.0182    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.2861    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -0.4717    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.7187   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    2.3949   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -3.0328   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.6958   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -0.1026    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.6480    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496    0.7109    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    4.3894    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    3.0696    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    3.3964    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -4.5331    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -3.1111    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.4386    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17424

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.11
10 0.28
11 0.28
2 -0.48
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 -0.5
8 0.42
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000441000000001

> <PUBCHEM_MMFF94_ENERGY>
-1.677

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201148970838939272
11036077 51 18336824199953495242
14178342 30 18334018302525610818
187816 3 18337936992052647663
20671657 1 17692250742576984769
21339142 149 18342457054025795839
21524375 3 17910689674085603133
21650355 55 18193843862554459315
23402539 116 18341037606105263853
23419403 2 16965726899552930215
23557571 272 18192147312034013866
23558518 356 18340492175080836671
305870 269 17975144140911637837
3248919 1 18408889563856202588
81228 2 18412830213403830005
90127 26 17988644134262752568

> <PUBCHEM_SHAPE_MULTIPOLES>
285.9
7.73
3.52
1.59
11.65
0.51
0.23
-2.36
-0.27
-4.76
-2.7
-0.37
0.34
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.14

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$