5282714
  -OEChem-03291604513D

 24 23  0     0  0  0  0  0  0999 V2000
    4.1675   -0.8648   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    1.2559   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.2757    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.3270   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.4049   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.3811    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.1737   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.1837    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.5552    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.0790   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.3438   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -0.2049    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.3966    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.2449   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    1.4753   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.3200   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4580    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.2559    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    0.3491   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -1.2362   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081   -0.0701    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    1.2465    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.6181   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -0.4931   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
15
20
39
33
51
38
36
53
8
46
5
45
2
54
12
50
28
40
42
9
22
16
47
34
37
21
24
11
14
7
13
41
31
4
26
23
3
19
17
48
52
18
35
10
44
25
6
27
43
30
32
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.71
2 -0.57
22 0.15
23 0.15
24 0.5
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 10 anion
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509B9A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.0015

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14056720140971668507
114248 4 18410854382560823457
14123238 8 14562531782443851767
14252887 29 11600010955151481060
177051 138 12247682681538935105
17834072 33 18059571442751940413
17834076 25 15791732996795963023
18342897 14 12251905892922017383
20606313 2 18334859458832864156
20645477 70 18343304725930689342
20719005 15 18408040710719777351
20724930 37 13767920217469812312
21119208 17 18410293605528629095
212847 35 15719389534198650932
21293036 1 18407757041014785065
22485316 2 15554440799620230255
23402539 116 17821722862116319127
23402655 69 18411700988970565900
42 15 10231759993738558481
42788 4 18409729556675425157
449060 50 9655284930846931850
522135 26 17847059986718306448

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
10.32
0.87
0.77
5.36
0.1
-0.02
0.42
2.52
-0.5
0
-0.05
-0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.596

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
