54492652
  -OEChem-05102406553D

 50 50  0     1  0  0  0  0  0999 V2000
    3.2674    0.5520   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   -0.7669   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026    1.2108   -0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.0384    0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4220   -0.4394   -0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9088   -0.7777    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -0.1024    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    0.0354    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.5042   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.8297    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.1559   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.5419    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -0.8244    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -0.1309   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.2850    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841   -0.3692   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    0.0269    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9943   -0.5960   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.0026   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3320   -0.1759    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    0.7061    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.4237   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251   -1.2911    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -1.5658   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.3979    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    0.5512   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.8245    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.8041   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.9182    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.5415    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.9338   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.4261   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    0.2523    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.6312    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -1.2206   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    0.1403   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -1.5806   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -1.3256    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828    1.3755    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.0261    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.0945   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747   -1.4599   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543   -0.2926    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9223    1.1193    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9155   -1.6891   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9555   -0.2927   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4557    0.9109    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1531   -0.6337   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4170   -0.4905    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -0.2365   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 50  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 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  3  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54492652

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
11
48
53
28
50
31
17
83
78
69
12
3
65
34
15
51
33
26
30
39
24
70
58
4
79
5
68
7
18
16
20
56
8
21
54
74
71
22
55
42
73
64
49
10
45
80
75
72
13
36
47
85
67
84
19
14
25
2
66
77
76
43
52
40
82
62
9
38
29
27
41
57
81
6
37
61
32
23
60
59
63
44
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.14
13 0.06
19 0.66
2 -0.65
21 0.1
22 0.1
25 0.15
28 0.15
3 -0.57
4 -0.05
5 0.09
50 0.5
6 0.09
7 -0.19
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033F7DEC00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0295

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16057160610210864385
12498461 61 16486967450421819655
14123256 10 18410293605396688714
14251764 46 18335138691931091515
14251920 1 18410855455833200995
14251920 17 18411699929248261080
14344974 52 14490481915215574253
15061470 23 18341892983213153961
15510794 2 12319736986265437221
155225 1 7997966877776426414
16120349 18 18040999570710385140
18335252 98 16845577491222551508
21095086 128 18060420192972777630
21362267 2 17749942383653651197
22224240 67 14692566624888812701
232437 2 18130787863271422079
23521765 1 18341894086539090280
23581129 1 18409448085244615010
246663 6 17132115744965074106
33684 2 18410855460133443051
4325135 7 18408885135481104462
59521270 166 18335135364254525733
67123 10 18410573989451693185
8209 1 18410573985151451145

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
41.86
0.87
0.73
30.24
0.03
0
-6.57
2.69
-0.64
0.01
0.04
0.02
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.684

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$