246728
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.7539    1.3395    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    0.0755   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.4975   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.8540   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.3163   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.5136    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9265    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.1117    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.9256   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.0041   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.2635    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.5667   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.3475   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6656   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.9285   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.3819   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    0.0007   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.0366    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.1223    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -0.5588    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.5949    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.9515    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -1.8575   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.7825   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -2.9445   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
246728

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0003C3C800000050

>  <PUBCHEM_MMFF94_ENERGY>
5.8542

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18335148621573655028
10857977 72 17458340866522518397
12932741 1 17967806098928338199
12932764 1 17988920080841086757
14252887 29 18113910381064523619
14325111 11 18408880741935353861
14390081 3 11887952142702322911
20201158 50 18040712571772371619
20279233 1 17603861213410606731
20645477 70 18338222778986918231
20711978 78 18270104735005420326
20711985 344 17461993267782200333
20715346 28 18186796959445890645
20871998 22 18055354635244828550
23552333 60 18060138721789666698
29004967 10 18259699003899073364
3248919 1 18340475704007791745

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.43
1.43
0.98
3.4
0.4
0.1
0.5
1.13
-1.42
-0.15
0.46
0.06
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.046

>  <PUBCHEM_SHAPE_VOLUME>
116.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
