22946613
  -OEChem-10101916413D

 53 53  0     0  0  0  0  0  0999 V2000
    5.6777    0.2405   -0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.2345   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.8792    1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853    0.8451   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.1946    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    1.3399    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -1.1533   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    0.9027    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -1.0917   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -0.2529    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    0.4916   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.0570   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    2.3859    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -2.0258   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -1.9106    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.0927    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -0.7469   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -0.2247    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.2151   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -0.2675    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    0.1313   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1501   -0.3929    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087    1.7603    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.5990    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -2.1095   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.7289   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -0.8772    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    1.5688   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.2027   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.5589   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.8314   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.3760   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    2.8652    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.9258    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    3.1887    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -2.2738   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -1.5684   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -2.9929   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.0427    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -2.9101    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -1.3961    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.1747    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    0.3574    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -1.0662   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.6085   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.3012   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.1788   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    1.3101   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    0.1416    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894   -1.3611    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3183   -0.0259    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1382   -1.4855    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9634   -0.0428   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22946613

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
76
69
70
45
90
27
82
85
30
93
91
79
38
86
20
63
36
78
88
14
13
101
32
96
57
34
28
73
40
25
53
100
75
81
99
92
66
15
9
80
5
83
37
94
35
55
17
98
31
59
26
71
67
68
39
89
74
29
65
95
56
84
10
11
46
7
97
49
77
43
52
19
18
41
16
50
6
22
3
33
2
72
62
24
64
48
8
23
21
47
44
61
4
58
42
51
12
60
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.27
16 0.28
17 0.28
18 0.66
19 0.06
2 -0.43
20 0.06
21 0.45
22 0.06
3 -0.57
4 -0.57
5 -0.81
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 6 12 13 hydrophobe
3 7 14 15 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
015E233500000001

> <PUBCHEM_MMFF94_ENERGY>
55.9922

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334580135191306744
11089746 13 17989488532826949449
12011746 2 18335708234643656810
12166972 35 16988561307814402345
12236239 1 16773798099549222521
13464513 79 18408044018192761508
13533116 47 17417811708355761591
13668630 136 17846499236257801959
13836976 161 18272374182834644958
14170010 4 18342737429575541024
15142383 8 11097844199474328383
15183329 4 18342736287715614089
16945 1 18202275876453671504
17844677 252 18187367610982886669
18681886 176 17775278387321342482
20645477 70 18341332214960349815
21267235 1 18060144223426657128
221357 26 18341894069454595480
23035841 295 15195564602846036279
23559900 14 18187365462982085529
29717793 49 17275108335784836813
3004659 81 18341890792826753603
335352 9 18272655658396807662
3545911 37 18260547836093099715
4073 2 18187649162868153779
5283173 99 18188202097279795373
542803 24 15068620500376749217
59755656 215 18408603638903106127
9999458 23 17968097564521225238

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
18.49
1.82
1.2
35.81
0.38
-0.09
-1.09
4.7
-2.52
-0.17
-0.22
0.02
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.046

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$