70179940
  -OEChem-04242423333D

 52 53  0     1  0  0  0  0  0999 V2000
   -7.0771    2.1723    0.1143 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.1673   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.3245   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    1.8301   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    3.8908    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849    2.6279    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -1.8492    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.9321    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.5602   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -2.3175   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.0198   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.8060    2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -3.8090    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.2898   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -1.6822    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -0.1677   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    0.4675   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.3508    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -4.4129   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    1.2280   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    0.6935    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.6236   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.6447   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.3085    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    1.2387   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    1.5811    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    3.0318    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -0.8325    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -1.6630    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -2.9611    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.1216   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -1.2926   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -3.8474    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.6974    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -2.6216    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -4.2170    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -4.1405    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -2.2750    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    0.4280   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -4.1223   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -5.5056   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -4.0913   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.1369   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.9815   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    0.4880    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    0.3632   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    3.3630   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    2.7034   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    2.1766   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493    1.5755    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    1.4513   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.1400    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70179940

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
48
67
18
106
93
75
52
90
12
55
82
97
36
31
26
47
102
62
65
96
85
76
37
56
99
61
53
68
11
73
84
2
23
94
100
78
66
70
69
54
60
8
42
34
22
35
27
29
20
17
88
71
44
40
24
49
57
91
39
45
50
87
15
83
38
92
6
72
80
30
105
43
81
104
3
89
14
58
32
79
63
101
16
41
9
25
28
51
95
98
46
19
21
64
77
13
5
103
86
10
4
74
59
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.14
11 0.28
13 0.14
15 -0.15
16 -0.15
17 0.08
2 -0.36
20 0.28
21 -0.15
22 -0.15
23 0.06
24 -0.15
25 -0.15
26 0.19
27 0.66
3 -0.56
38 0.15
39 0.15
4 -0.53
45 0.15
46 0.15
49 0.45
5 -0.65
50 0.15
51 0.15
52 0.5
6 -0.57
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 27 anion
6 18 21 22 24 25 26 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042EDC6400000001

> <PUBCHEM_MMFF94_ENERGY>
70.1061

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18412268303096043513
10937287 8 18337673126284094694
12236239 1 17558820690916572427
12422481 6 17313376842395493620
12788726 201 17561094578761281056
12925494 130 18338795735918746536
13140716 1 18408325471489427203
13383668 362 18335125506376998714
13583140 156 17168978976873682059
13878862 14 18042387080594429485
14251764 75 18336552723845765836
146900 427 18335145245713692329
14790565 3 18341336604548691113
17980427 23 18197467746276007970
18681886 176 18268421331507196058
20715895 44 18412825794214687896
21033648 144 18259978280379796423
21033648 29 17022894619586077637
21049683 118 17822002138133117818
21285901 2 12966839092430552210
21344244 78 17827339009325405098
21716022 299 15049778010788200478
22122407 14 18266752277209364937
23558518 356 17902794398982253590
23559900 14 18271534091811968510
249057 3 18340492180130704126
3472631 163 18343866627779656654
5104073 3 18187083974698558386

> <PUBCHEM_SHAPE_MULTIPOLES>
519.03
13.7
4.95
1.3
7.27
1.84
0.2
-16.34
0.37
-5.43
0.01
-0.17
0.32
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.537

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$