52085347
  -OEChem-04252411513D

 46 48  0     1  0  0  0  0  0999 V2000
   -5.7226   -0.2951   -0.9487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    2.4950   -1.3306 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    1.8396   -0.7142 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -2.1940    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -2.1137    1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    0.3353   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.8903    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -0.9905    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -1.8445    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.0416    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -2.0691   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7808   -1.4610   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.0226    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.9248   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.2358    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.5360   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    2.4190    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.9246    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    2.2249   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -3.2601   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -1.1878   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.1548    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.9048   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.4480    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.1178   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.5747    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.8576   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -2.8797    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -1.4852    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -1.1392   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -1.8522   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -2.4668    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.8750    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.3757   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.0740    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.6015   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.1853   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.3570   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -4.1935   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    2.7552    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.0597    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    4.2169    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.4761   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.6628    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.3375   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    1.1517    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085347

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
113
3
33
134
5
122
65
67
154
52
6
42
153
121
45
92
140
43
26
54
97
77
61
96
145
84
125
71
75
115
31
157
81
62
100
66
93
56
23
109
141
95
137
110
17
99
24
91
128
82
106
63
107
51
74
138
7
104
130
55
58
57
10
20
155
37
94
28
11
123
25
136
16
156
14
162
22
85
46
147
87
124
48
86
19
36
101
76
68
21
133
103
13
112
158
164
60
27
73
40
149
120
131
69
18
30
83
88
12
146
44
8
152
89
126
118
150
64
32
144
98
111
70
143
49
9
116
41
117
159
105
102
160
50
39
47
114
161
15
2
29
78
151
142
59
72
90
108
34
148
119
127
129
139
163
132
35
135
4
80
79
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.24
10 0.12
11 0.34
12 -0.05
13 0.57
14 0.58
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.38
21 0.08
22 0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.19
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.29
7 -0.73
8 -0.03
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 6 8 12 14 rings
6 10 15 16 17 18 19 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031AC26300000001

> <PUBCHEM_MMFF94_ENERGY>
86.1166

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18261688003444638979
10498660 4 18410864239558337966
10670039 82 18339095808847186308
10675989 125 17396689896955613517
11112241 14 16986287629295055528
11135609 187 18412262860798252897
11578080 2 17025128775890434367
12011746 2 18341617057291426404
12166972 35 18114184116568396990
12788726 201 18273216365881987096
13402501 40 18340203093991487608
13617811 41 17968085371205044581
13726171 33 18334021605081726944
14251757 17 18411414025157552481
14787075 74 18408884040243526799
14790565 3 17691125929725123385
14840074 17 17561084705052830221
14931854 50 18412268337244928804
17492 54 18335423473505079938
1813 80 13398618433844861674
18608769 82 18187368766466031435
20715895 44 17680977497160456789
21623110 236 18411710875916742161
21857420 4 12558357023698246380
23559900 14 18201997754655014089
3298306 158 18410562994573110733
350125 39 18408885110719174401
3680242 22 18261951825956920320
463206 1 17985820669574420975
59755656 215 18334844023252938117
9981440 41 17894917321308250251

> <PUBCHEM_SHAPE_MULTIPOLES>
534.37
11.34
3.62
1.52
1.57
0.01
-0.1
-1.98
4.46
0.03
-0.12
0.27
-0.15
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.888

> <PUBCHEM_SHAPE_VOLUME>
308.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$