5282864
  -OEChem-06042102453D

 52 51  0     1  0  0  0  0  0999 V2000
    0.3867   -2.7592    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -3.5074   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2045    1.8892    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -0.0528   -0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.0262    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -0.2885   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.8935   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    0.6812    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.5120    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211    0.3664   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -1.3901    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9301    1.3249    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.9597    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2871    0.9417   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.5296   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.1300    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.3005   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    0.7241    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -0.1018    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513    0.4014   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    1.8526   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    2.6164    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.0454    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.0661    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -1.3115    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.2626   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.8263   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.9320    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    0.6603    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    1.7029    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.6131    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    0.5427    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7659    0.3619   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.6552    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.2611   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920    2.3342   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.3402    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -1.0227    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.4684   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.1920    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -3.7558   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0934    1.6724   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    0.3748   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    0.5997    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    1.7972    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -1.1660    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584   -0.2679   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    1.9180   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    2.3282   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046    2.1863    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    3.6602   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.6083    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282864

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
11 0.42
12 0.06
13 -0.29
14 0.66
15 -0.15
16 -0.15
17 -0.29
18 0.28
19 -0.29
2 -0.4
20 -0.29
21 0.14
3 -0.65
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.4
42 0.5
43 0.15
46 0.15
47 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509C3000000001

> <PUBCHEM_MMFF94_ENERGY>
10.4944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676205766655331819
106641 1 12973606642671366438
11211813 74 18272087245630770312
11463208 3 11311757503228224301
12498461 61 11819283274067963769
14026016 60 15841004269775580236
14202775 3 10952044576886564741
14251764 46 18259985968286866161
14251920 17 18335138697059852925
14344974 52 18060133288366101161
14428016 248 18409731755514558145
14428016 86 18410576162758158947
155225 1 18408041814210368040
15690457 1 10015865375477274604
15706992 2 17967260796821631400
1754911 235 18060134341361173373
1818759 1 11312057651339959844
20721686 124 17989491801872686246
21130991 4 12823030682039159620
21150785 3 16917065551886921897
21267235 1 9439403527503679083
21362267 20 9078823083486422005
22224240 67 18040433287566871435
23524908 199 17988371386875632062
246663 6 11671779377905512977
306946 40 16733252488412047829
395649 100 18187925136614678875
57816332 2 18202004309239864670
59682541 35 16660365887095048584
636775 8 16702015414748957175
9953998 17 16225769644467203715

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
39.67
2.29
0.8
23.03
1.13
-0.04
-35.14
-6.42
-2.19
-0.27
-0.31
-0.02
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.84

> <PUBCHEM_SHAPE_VOLUME>
265.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
