11065598
  -OEChem-12242201093D

 51 50  0     1  0  0  0  0  0999 V2000
   -7.0851   -0.8815    1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    1.2775   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983    1.7134    0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.0411    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.4119   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.5993   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.2139    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.1351    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -0.3228   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.2961    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.8323   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.1834   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.3622    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    0.4339    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.0417   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -0.0978   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.5751    0.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8391    0.5541    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655    0.9132   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -0.1987    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    1.1323    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -0.1921   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.5033   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -1.6901   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.3685   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.3020    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.0249    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.9493    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.3221    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.4118   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.1293   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    1.3884    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    0.0595    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -0.6538   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -1.9159   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -1.2758   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    0.0531   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -0.5550    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    0.7242    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    0.2379    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.5233    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -2.1247   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.8630   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6436    0.0944   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817   -1.1836   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8684   -1.0998   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    0.3542    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275    1.6386    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601    0.1608   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.8498    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    2.2428   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  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  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11065598

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.34
19 0.66
2 -0.65
3 -0.57
50 0.4
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00A8D8FE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5513

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17132117961569489435
11638347 137 16370719319747134570
12091667 2 18412262853262716287
14123256 10 16588021316997203270
14251764 18 14923941249887599816
14251764 46 15913330200078817286
14428016 248 17748832929998640004
14729087 3 18342174454089562741
16120349 18 12895063043170285210
17093844 174 18334857230398582051
20621476 8 18202845461482881110
21360442 43 16486961947898450007
21362267 2 17202748403075278616
21362267 20 14634871981025101656
21362267 313 18337667504899307458
22224240 67 16008748030945175610
232437 2 18201719574361109942
23521765 1 18413670223587408726
23528940 14 15140972790092406849
246663 6 12179843896948643318
28498 318 17632298965409412070
33684 2 18202846561289979358
59567204 34 18272089349848318633
59682541 35 12757151294912289230
67123 10 17132115762836052622
8209 1 17704072906948570798

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
37.92
1.06
0.87
47.83
0.24
0
8.3
0.83
-2.1
-0.03
-1.38
0.06
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.473

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$