5312586
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.8424   -1.4745    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -0.4220    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    0.7847    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.5457    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.6298   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.4397   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    2.0094   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -1.8006   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.8248   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.8217    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.3879    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.3564    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.6131    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -1.0816    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.4309    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    1.1222   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.5555   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.3636   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.0073   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    2.6029    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    2.6520   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2182    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -0.9361   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -2.5554   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    0.0262   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.6675    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -2.3101   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312586

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.14
11 0.71
2 -0.57
25 0.15
26 0.15
27 0.5
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051104A00000072

>  <PUBCHEM_MMFF94_ENERGY>
20.8395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.617

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18336551534197372928
14251711 518 18189049794056979251
14577589 140 18261961730188667921
15775835 57 18339086981829699043
17834072 14 18194659657211380021
20201158 50 18337954485048183960
20711985 344 17749935696599878045
20724930 33 18341328984844087478
20828058 19 18271522121521050287
20871998 184 18338244756186683437
21501502 16 18410578422069426440
23552423 10 18188214306995747565
66348 1 17905335369852955395
75552 356 18412547587190942884

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.11
2.14
0.83
3.01
0.23
0.09
-2.43
-0.06
-1.18
-0.37
-0.41
0.02
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.376

>  <PUBCHEM_SHAPE_VOLUME>
133.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
