66232789
  -OEChem-05142408313D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.1097   -1.6048    0.3762 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.9402    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    1.3168   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.7306    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.6536    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    0.3866   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3393   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.9253   -0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8679    0.2584    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    0.0295    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -2.0374   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.8983    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -1.6401   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.7131    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.3931   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.3057   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.6300    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.5971   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -0.0664    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    1.0543    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.0268    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    0.7428   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -0.9655   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.4013    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -2.8887   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.6851   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.0518   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    2.3862   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.3472    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  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>
66232789

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
12 0.66
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
4 -0.99
6 0.27
7 0.23
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
5 1 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F2A1D500000001

> <PUBCHEM_MMFF94_ENERGY>
10.1375

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334577966232789357
10980938 120 18412826867381459927
11031198 65 18272371992290599302
11715629 250 18410288078111395655
122479 349 18188492487748444522
12932764 1 17418364805669698671
13081056 2 18411702058717946991
14123255 52 18272083950340268714
14325111 11 18410855439065028815
14415576 193 18341333288601940639
14897335 6 18342172288888293702
15775835 57 18201998845739672063
170605 34 18335419062605633907
17834072 32 18191592054193277724
17834072 8 18201447978272994758
18186145 218 18261675857355395759
20233049 118 18341325678183831368
20281407 28 10087652497922859982
20645477 70 18202004278894946495
20871999 31 16128080274080577423
21524375 3 18335978744094237146
21652331 79 18412825768423843521
23380061 81 18337957791978141395
23402655 69 18060138738684731503
3060560 45 16917350342066838476
449060 50 18335422383110933511
449060 62 18412267233105822471
548570 60 18334855026283800001
6333272 397 18187367644714630611
94968 8 10231759998233933924
9882013 296 17967249810690901341

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
9.24
1.8
0.82
6.58
0.32
-0.02
-3.71
0.24
-1.13
-0.08
-0.49
-0.1
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.407

> <PUBCHEM_SHAPE_VOLUME>
152.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$