71167801
  -OEChem-05102402363D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.0720   -2.2548   -0.5601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.9414    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.2236    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.7290    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.2640   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4680    0.0516   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.6876   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.9806   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.8027   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.3768   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    0.6375   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.3501   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.6699   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.1580    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -2.1097    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    2.3222    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.0866    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.3539   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.5522   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.7140   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.1941   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.4429   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0105   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.0890   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    2.7214   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -2.3912    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -2.9424    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -1.2495    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.7675    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    2.8806   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    2.3791    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -0.2691    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.4238    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    1.1687    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167801

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 0.08
13 -0.15
14 0.66
16 0.28
17 0.28
2 -0.36
21 0.15
25 0.15
3 -0.43
4 -0.57
5 0.2
6 -0.14
7 -0.14
8 0.19
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
043DEF3900000001

> <PUBCHEM_MMFF94_ENERGY>
45.5253

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409735023593949085
11680986 33 18195258723666509047
12119455 92 16988833956838904580
12236239 1 17748835107362299556
12251169 10 18260266317539332397
12500047 106 18339354176172097065
12553582 1 18049739691275913663
12824470 246 17168702071784028659
13140716 1 18337961185498391865
13214271 11 18130498699749422276
13380535 76 18338518530640343487
13538477 17 18113626685141548788
13581323 91 18410007780156307406
13764800 53 18343029865292798025
14178342 30 18335706026772036379
14420673 8 18049153372927966866
15219456 202 17704075084016909814
15375358 24 17846493703939186012
15653759 3 18342452664621979976
15775835 57 18339357470527875960
16752209 62 18336266837979625839
16945 1 18337119977472105101
18186145 218 16988297424955137806
19049666 15 17773610329466076902
19422 9 17749677388681705406
19784866 240 17022615411893565674
200 152 15285627803347347778
20279233 1 17918277540861143852
20510252 161 18200601400825756057
20600515 1 18411703153866932356
20645464 45 17917710214357146764
20715346 28 17846227669269333703
22112679 90 18040721393550886300
22182313 1 18200051555203014759
2334 1 18194974169372242573
23402539 116 18129925858391158613
23419403 2 16051492790957746911
23503958 8 18187077382140088810
23557571 272 18201168718797788750
23559900 14 18200046045033793702
23598291 2 17458352961002640516
2748010 2 18270137716228500711
3071541 236 18261114050248078705
312423 11 17677065649241379422
5104073 3 18336818758799695816
53812653 166 18200875084568332625
58807428 26 18262236599590307675
6049 1 17702684227129261861
7364860 26 17841433626668550246
7615 1 17676776473304015221
77492 1 17676496068069436780
84936 182 17624696752635988049
90316 7 17967529039046762773

> <PUBCHEM_SHAPE_MULTIPOLES>
324.97
7.65
2.13
1.27
5.27
0.25
0.15
-0.55
-3.09
-3.2
-0.25
1.18
0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.582

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$