90319659
  -OEChem-04242409533D

 32 32  0     0  0  0  0  0  0999 V2000
    1.9351    2.5588   -0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -2.0133   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    2.1624    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -1.3681    0.7166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.2272   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -2.4871    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.0552   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    0.2273   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.2541    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.2259    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    0.0536    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.3109   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.1705    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.1120    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    0.2603   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    1.5374    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    2.5789    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -3.1268   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.0538   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -3.3729    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -2.6769    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.6568    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.3822   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.2482    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.0291    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.8959    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -0.3395    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.2332   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.5676   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    2.5047   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    1.8362    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298    3.5028    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  3  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90319659

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
7
36
68
107
69
30
97
33
61
47
60
44
4
75
6
66
10
65
82
67
72
22
113
21
11
73
26
81
90
45
12
25
74
71
105
29
92
118
41
57
55
18
9
101
8
46
28
38
13
39
20
99
3
5
51
40
96
34
48
70
80
59
87
49
24
84
78
31
111
117
63
102
116
15
43
106
35
104
119
27
95
2
62
19
53
112
88
23
54
94
110
16
77
50
42
32
115
108
109
114
52
76
100
58
37
17
85
79
56
14
91
89
86
103
120
93
64
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.57
11 0.06
12 0.08
13 -0.15
14 0.08
15 0.2
16 -0.2
17 -0.18
2 -0.57
22 0.37
23 0.15
24 0.15
27 0.15
3 -0.53
30 0.45
31 0.45
32 0.18
4 -0.73
5 0.14
6 0.3
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
36

> <PUBCHEM_CONFORMER_ID>
05622B2B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18408046212689324515
12633257 1 17386554881947835120
14123255 52 18411419484409157987
14251764 30 11747206906152602008
14251764 38 18336547230640272117
14251764 75 18341345452218985073
14790565 3 17828773081884399540
15196674 1 18410292527381022459
15342816 4 9367349262255069554
17810953 82 18267028258753896929
17834072 32 18411139155745538721
20621476 21 12541239019576728816
20715895 44 18195805172672090337
22182937 141 18335989739838126115
23227448 37 18411981373632251487
23503958 8 11097844186373006079
235170 7 13973679478155732793
23558518 356 18115873069002311779
23559900 14 18059012783329033526
474 4 18408040689350637467
5104073 3 18260826011902107019
6328613 192 18334866043508138172
6786 2 12834618571483741606
7832392 63 18410292493127181967

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
10.26
3.08
0.85
11.21
0.38
0.03
8.32
-1.49
0.1
0.11
-0.16
-0.03
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.773

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
