52459162
  -OEChem-04192415303D

 52 54  0     1  0  0  0  0  0999 V2000
    2.7799    2.1051   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.7707    1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.1750   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -1.6441    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.1949    0.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -0.7170    0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8719    0.0609   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    0.8356   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -1.4691    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    1.8996   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.5928    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -2.6533    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.7436    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    3.5173    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    3.0910    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -1.0546   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.4811   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.2540   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    0.1612    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    0.0779   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.7867    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    0.4782   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.3863    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    1.0467    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -0.3238   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218    1.4473    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291    0.0767   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    0.9622    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.0093    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    0.7528   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -0.6407   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.3252   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.1415   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -2.2110    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -0.7800    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -2.0032    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -2.3680   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -3.5570    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.8886   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    2.7999    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -2.3462    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    4.2890    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.3722    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.6643   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.6907    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.3641   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.9719    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.4344    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878   -1.0148   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    2.1368    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -0.3009   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8632    1.2740    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52459162

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.28
10 -0.04
11 0.57
12 0.36
13 -0.15
14 -0.15
15 -0.01
16 0.09
17 0.54
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
37 0.37
4 -0.73
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
6 0.3
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 1 10 13 14 15 rings
6 16 18 20 21 22 23 rings
6 19 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0320769A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6904

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17167868547312276735
10165383 225 17821733849629184350
10638233 991 18343021091001828689
11456790 92 18187363186549017144
11828532 37 16128363935127296635
1200032 147 17169563007323177940
12778500 126 18334298652041463876
12925494 130 18337390564384869795
13617811 41 15985107414362119521
13878862 14 18188470437470542111
14251764 75 18266181827694509028
14429380 56 18337940252080421085
14464042 87 18201722821398447560
14849402 71 18408326604880816772
15001296 14 18339359772493930904
15183329 4 18201728361674377897
16090146 7 17489599973247258483
16120349 18 18409726254151594829
16760501 71 18409451379896007257
18335252 114 18412824664453686046
21033648 29 17531532104440887450
21285901 2 12607412078811467938
21298829 104 18343017843943581024
21315764 119 16702030759358837502
21344244 78 18046041806439246850
21716022 299 14619131234948599254
21792934 111 17748828476471072877
21859007 373 17168693121715405231
22122407 14 18341624715133810793
25269216 80 15697138811919015621
255183 451 17913497831226188742
2838139 119 18343584049566381173
3178227 256 18040994021607227610
394071 54 18334863788148959159
397830 11 17749965465613968403
504579 68 17917698125068778989
5104073 3 18260269693879616723

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
20.44
3.2
1.3
23.22
2.03
0.06
5.96
-3.53
-5.39
-0.72
-0.26
0.01
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.931

> <PUBCHEM_SHAPE_VOLUME>
305

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$