21859
  -OEChem-04242419223D

 56 55  0     0  0  0  0  0  0999 V2000
  -10.7034   -0.6004    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    1.4089   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.4399    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    0.4122   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.3176   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.3245    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    0.5507   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.5021    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471   -0.1875    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    0.3232   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938    0.6638   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -0.5482    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -0.0836    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    0.2315   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -0.5943    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0669    0.2473   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718   -1.3308   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    0.8580    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3321   -0.6015    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6058    0.1995   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.8197    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -1.3151   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.7508   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.3125    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.7529   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.1625    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.7015    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -1.2004   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.9287   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    1.4258    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.3208   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.9654    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   -1.0836   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -0.5279    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    0.7927   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    1.1309    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763    1.0131   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    1.5592    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.0339    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.3496   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.3957    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    1.0230    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    0.7388   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -1.3574   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -1.1281    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    1.0144    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0843    0.7814   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   -1.0907   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -2.0976   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621   -1.7786   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405    1.1958   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    1.7427    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456    0.3582    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529   -1.0773    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3299   -1.3823   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5330   -0.0893   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 56  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21859

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
9
20
72
60
43
17
38
65
6
47
62
12
71
69
70
24
30
34
7
80
81
13
29
8
37
32
66
35
41
54
77
61
46
28
76
31
10
45
64
49
21
74
25
75
52
82
78
67
27
40
59
22
4
26
48
63
2
57
53
23
19
55
11
42
33
44
36
16
15
3
50
68
73
39
5
79
51
14
58
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
19 0.06
2 -0.57
20 0.66
56 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 20 anion
3 13 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000556300000001

> <PUBCHEM_MMFF94_ENERGY>
5.073

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410573989446418435
14251920 1 18410573985151451147
15061470 23 18410572881350754460
15510794 2 18412548712536327655
21362267 2 18115294700427794804
21362267 313 18188765024913803064
232437 2 18272651250926996230
23521765 1 18341894099423985666
23581129 1 18409448093834543107
33684 2 18410855464423129090
59520647 119 18272932765382339982
67123 10 18410573989446424938
8209 1 18410855468723371147

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
47.81
0.97
0.64
8.4
0.01
-0.01
-2.04
-1.35
-0.43
-0.07
-0.3
0.03
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.984

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$