5282724
  -OEChem-09032123593D

 30 29  0     0  0  0  0  0  0999 V2000
    5.3730    0.4413   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -1.2700    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.3383   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    0.5813    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.2845    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.1202    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -0.6600   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.7411    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    0.0095   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.0436    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5143   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.2270   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.6112   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.2705    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.4950   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.8817    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    0.5976    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.1933   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.4115   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -1.0493    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -0.9793   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.5610    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    1.6761    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.0213    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8397    0.3138    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587    0.8975   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.6820   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.8786    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.4358   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.0123   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282724

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.29
11 -0.14
12 0.71
2 -0.57
28 0.15
29 0.15
30 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00509BA400000001

> <PUBCHEM_MMFF94_ENERGY>
3.8852

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 10665228150832520910
114248 4 17458345247098964496
117890 112 11458418033885992407
12714333 28 15647051577343145453
14123238 8 18411420609110139429
1420 363 17203611497409657895
14251718 22 16732984245543798995
14252887 29 14908191845500284652
15048467 5 12468356851683291799
15242439 84 18186519925591945089
17834072 33 18409165532357765645
17834076 25 13117998898871157489
187816 3 18040716970151231193
20605781 2 13912322390986505449
20645477 70 18114461159271103682
20767249 13 15626224624053243001
20767249 213 10881403132022301227
21130983 4 11746937564642799919
212847 35 11025800903514170398
23218964 4 18202561774782583761
23402539 116 13183018506548606705
42 15 13686301278933058992
42788 4 17821727234872846965
449060 50 8286204954667090289
522135 26 18259983773764254298
57483677 66 18343860035200347527
59345606 91 13045938006572633391
8209 1 18412544314578857149

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
15.78
0.88
0.77
8.47
0.05
-0.04
2.94
-2.82
-0.24
0.08
-0.52
-0.01
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.826

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$