19017342
  -OEChem-05052412063D

 26 25  0     0  0  0  0  0  0999 V2000
    0.5036   -1.0101   -1.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.1768    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.9236    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.0924    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.9411   -0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.9590   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1558   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.2011    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.0608   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.9783    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    0.8849   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -0.9927    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.7451   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.6387   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.9975    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.4964    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    1.9138   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    0.3296   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.6563    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.4753    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.7998   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.4479    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    2.6614   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -1.6104    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    1.3782   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -2.6738    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19017342

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
01222E7E00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5703

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.924

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12162216483424125598
12932764 1 18264224640992849731
13024252 1 15214439815458949330
13380536 237 18262502801531191189
14993402 34 18192146001805212086
16945 1 18191567692853411843
21040471 1 17967819323148674549
21501502 16 18337388344034255983
23552423 10 17968379051665594690
241688 4 17263012350664204451
24536 1 17987537934341936615
2748010 2 18261959647050213270
29004967 10 17274812520254962695
369184 2 18334579040032492755
5084963 1 18048902949925794476
54338 74 18122339073788796112
68250623 7 18336539529457799311

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.31
1.79
1.1
0.04
0.05
-0.03
0.02
-0.06
-0.07
0.08
0.03
-0.03
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.587

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$