8094
  -OEChem-04252421033D

 23 22  0     0  0  0  0  0  0999 V2000
   -3.9215    0.6976    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.3416   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.6032   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.3077    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.2147   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.4594    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.6679   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -0.4425    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.1217   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.2072   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.2974    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.9316    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9903   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.8431    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.8985   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.1268    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.0961   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    1.2836   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    1.3278    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    0.1578    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.0976   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.0692    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615    0.1918    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  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  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
8094

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
5 3 4 5 6 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>
00001F9E00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5022

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18407760330780457064
12932764 1 17240749709797451117
14325111 11 18410856581272881612
17834076 25 17775286045537980097
190213 19 17632861927714848624
20279233 1 17775573034909781751
20645477 70 18130225930793084566
20719005 15 18410855464428423330
20828058 44 18341893000260673434
21293036 1 12757151277220814284
22485316 2 18410007732795577066
23402539 116 18411129230018056724

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.72
0.95
0.6
3.79
0.13
0
0.74
-0.17
-0.44
0
0.08
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.743

> <PUBCHEM_SHAPE_VOLUME>
112.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$