12348
  -OEChem-04252402583D

 23 22  0     0  0  0  0  0  0999 V2000
    1.4830    0.5120    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.3223   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.3447    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.5125    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    0.5209   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.3424    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -0.3295   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.1132   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.9066   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9824    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0098   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.1703    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    1.1777   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    1.1709    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    1.1715   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.9801   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.9760    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -0.9669   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -0.9714    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.3097   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.5281    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.5211   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.3975   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12348

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
44
36
67
38
68
48
62
87
2
66
74
13
30
4
58
69
64
83
5
10
45
54
56
70
35
39
3
78
7
42
49
80
60
50
41
72
59
23
43
55
75
51
84
34
33
25
6
24
85
81
57
31
32
26
65
63
86
76
61
37
27
18
22
52
47
46
79
9
20
21
53
15
16
17
82
12
11
29
8
77
71
14
19
28
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 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>
1

> <PUBCHEM_CONFORMER_ID>
0000303C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5716

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093464101029
12932764 1 17131819954656780369
14123238 8 18334857242560647845
14325111 11 18410575071788733027
17834076 25 18333452066753214660
190213 19 17675927594872422965
20279233 1 17821453464671924234
20645477 70 18338797819046670974
20719005 15 18410575093268844257
22485316 2 18410007745717441191
23402539 116 12829481584987654291
449060 50 18335703883398706932

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.73
0.97
0.6
3.76
0.11
0
-0.22
-0.14
-0.6
0
0.05
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.059

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$