14871
  -OEChem-05112400423D

 49 48  0     1  0  0  0  0  0999 V2000
   -4.3995    0.1262   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.8421    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    1.5154    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1748    0.7661   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.3568   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -0.4504   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -0.4989    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.3800   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.2968   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -0.3514    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1217    0.5486   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.5717    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409   -0.2039    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.1882   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    0.6770    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.6567   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -0.5303    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960    0.4566   -0.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1528   -0.2063   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.2217    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.7455   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -1.2868   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.8891    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8682    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.3763   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    0.7837   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2459    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    1.1635    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    0.6815   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -0.7822    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.1908   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.4510   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.9509    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    1.0250   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    1.3553    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -1.0185   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501   -0.6681    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.5507   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.0485    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628    1.4829    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    1.1268   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820    0.0869    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838   -0.9147    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -1.3663   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    0.9233   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575   -0.5982    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3022   -1.0186   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    1.1259    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0259    0.3142   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 48  1  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 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 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14871

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
14 0.06
16 0.66
17 0.28
18 0.28
19 0.28
2 -0.57
3 -0.68
4 -0.68
48 0.4
49 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00003A1700000001

> <PUBCHEM_MMFF94_ENERGY>
9.4747

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632863044301130275
11638347 137 14345787237763301176
14123256 10 11743840261318735837
14251764 18 18407758123008992003
14251764 46 18410573989446424935
14344974 52 17489017257885125539
14428016 248 18113344124398228300
15510794 2 18131919260831797862
155225 1 18413389813720636369
20621476 8 18187081749852426230
21095086 128 9727638302508763420
21150785 3 11095884869689879708
21267235 1 8790885185431005583
232437 2 18410011044257774634
23521765 1 18341894095661839846
23581129 1 18409448089539575820
246663 6 12251902590471753806
28498 318 17917996062544273870
33684 2 18410573985156725902
59567204 34 18060141986461574297
67123 10 18343582953800815038
8209 1 11600006552962898838

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
36.98
1.02
0.64
30.63
0.09
-0.01
-8.35
-1.52
-1.06
-0.1
-0.06
-0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.632

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$