6997314
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.3120    0.5704    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.6146   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.5243    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2586    0.5836   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.7264   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -1.8808   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.6165    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.0415    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.6201    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    1.0942   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -0.3179    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    0.3807   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    1.5449   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5515   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.1659   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.9225    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -2.6863    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.1117   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.8848    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    0.1811    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    1.3108    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.3451    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    1.3389    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.1981   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    2.0604   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    0.3922   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6997314

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
60
69
36
72
21
63
43
59
39
26
49
51
78
34
50
76
8
53
29
13
65
38
61
4
11
73
24
7
68
25
79
19
71
18
23
2
70
31
41
64
66
32
77
12
52
57
35
28
44
74
80
14
33
3
67
46
15
17
58
54
48
40
27
45
30
42
75
5
9
20
55
37
47
56
22
62
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006AC5420000000A

>  <PUBCHEM_MMFF94_ENERGY>
7.5853

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18336546006463712621
12932764 1 17916037917728265390
13380535 76 18409727369804225275
14325111 11 18410016541346122809
14390081 3 18272375277755893072
14897335 6 18411975858192610191
15775835 57 18408888446753456276
170605 34 18259989262067859346
20715346 28 18041293062456534747
21028194 46 18335146422455519000
21040471 1 18337965596355568414
21293036 1 17132111368414654325
230 275 18336836316119566260
2748010 2 18338252508333900310
305870 269 18260825999391887274
6333449 129 18201720712205202627
7364860 26 18200596869872999158

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.2
1.64
0.89
0.74
0.76
-0.01
-2.85
0.01
-0.27
-0.11
-0.06
-0.21
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.275

>  <PUBCHEM_SHAPE_VOLUME>
124

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
