66025960
  -OEChem-05122415323D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.5502   -0.9697   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -1.8618    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.4749    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.5378    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    1.0555    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.8982   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.0514   -0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5175   -0.9050   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.0453    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.4773   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.8038    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    1.2653    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    2.5377   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.7493    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.4533    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.8248   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    1.9549   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.9874   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.3308    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.0736    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.4731   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.2254   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.5082   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.8273    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.8538    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.3960    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.8876   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  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  6  1  0  0  0  0
  3  8  1  0  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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 10  1  0  0  0  0
  7 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66025960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
49
32
31
45
35
19
37
13
44
27
47
38
20
42
28
10
25
39
40
46
48
34
36
21
18
29
41
50
43
12
22
7
16
5
24
33
26
17
14
15
6
9
4
30
2
11
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
12 0.1
13 0.1
14 0.1
15 0.1
2 -0.57
27 0.5
3 -0.09
4 -0.2
5 -0.2
6 0.09
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03EF79E800000001

> <PUBCHEM_MMFF94_ENERGY>
18.2243

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17346595326205810924
12423570 1 7884172243106905125
12716758 59 17774449252305725649
12932741 1 16845017822872207156
12932764 1 18187940468803413180
13024252 1 14201679697958517265
137420 1 9938701889915834625
15310529 11 16733269057319786471
16945 1 17988365875509632245
20645464 45 17489023756323605760
20653085 51 16443331066753866047
20711978 78 16588606226659531768
20711985 344 18200328687640474637
21040471 1 18127425444517123061
21922407 69 18114473360877227608
21930827 45 17702403778660381849
23419403 2 17409877735455234861
23552423 10 17827087504013027325
369184 2 18130495362454188848
5084963 1 18260536801884441754
54338 74 18410853287075494909
81228 2 18060427923560326865

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.07
1.49
1.42
2.15
0.37
-0.01
0.46
-0.11
-0.72
-0.04
0.46
-0.2
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.98

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$