17423
  -OEChem-04192408183D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.1466   -0.4474    0.9613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    0.1587   -0.7265 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.3648   -0.1539 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -0.5502    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.1274   -0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.4056   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.1244   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1584    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.4755    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.2443    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.0042    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.8837   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.8544   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.6068    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -1.1396    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.5310   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -1.2036   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -0.7062    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    2.0235    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    2.5269    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    3.0807   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -1.0083    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    0.1623   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.7383    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17423

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.48
10 0.28
11 0.23
2 -0.46
3 1.49
4 -0.55
5 -0.55
6 -0.7
7 0.23
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000440F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.1768

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343019978483888714
11062470 55 15267338522541184403
13922767 16 18260826003327911416
14115302 16 17561082544156863063
14123238 8 18413106152309887067
14344429 50 18113618980265469190
14993402 34 18271813440984803094
15375358 24 13398627268945451901
17802600 8 18259980457812527685
17834072 33 13407089105921876091
17834076 25 17489868232556117842
18186145 218 18113052753515693099
18342897 14 18040996228544820328
20606313 2 18410292523091524756
20645477 70 18409732871920945631
212847 35 17821450157642123141
23402539 116 18410845552013253911
23557571 272 16200157556006120505
3248919 1 18130517387442225531

> <PUBCHEM_SHAPE_MULTIPOLES>
220.32
9.57
1.39
1.02
10.26
0.91
0.08
-0.33
-0.49
-1.5
0.09
-0.03
-0.18
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.487

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$