3579931
  -OEChem-05201300003D

 51 54  0     1  0  0  0  0  0999 V2000
   -2.8797   -4.7403    1.5804 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.6723   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.5868   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.1650    0.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.6672   -1.2642 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.8850   -0.6080    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.0855    3.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -2.0589    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.1703   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.2741   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.5295   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    1.0435   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.5532   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.3798   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.3873   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    0.8868   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.6723   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    2.3402    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.6412   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.7398    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    3.5022    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    2.0680    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -3.6775   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.7763    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    4.3919    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    2.9577    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -3.7450    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    4.1197    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -0.0247    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -1.1414    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -0.8202    4.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -2.4477    2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.7663    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.1678    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    1.6255   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    2.5480   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -0.3607   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.9327   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.9007   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.6854   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.1417   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    1.1047   -4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -2.6003   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.0276    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    3.7244   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.1724    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -4.4322   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -2.8342    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    5.2964    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    2.7451    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    4.8122    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3579931

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
56
134
173
151
114
172
33
63
160
65
105
107
4
137
149
45
159
73
26
102
77
66
132
155
166
39
94
158
148
168
35
10
79
142
119
144
92
11
122
152
57
157
121
154
6
91
101
97
109
131
165
100
71
43
171
13
112
118
174
103
139
108
82
17
98
48
161
27
110
133
34
127
140
138
12
69
96
20
62
162
113
42
37
85
115
81
129
7
18
104
41
55
163
150
51
93
3
44
67
2
124
30
111
59
21
29
146
125
31
16
74
60
54
145
117
72
24
86
169
167
75
89
52
15
164
128
78
49
136
87
50
130
5
143
106
80
153
53
23
156
22
36
120
64
9
68
123
14
170
76
58
19
95
90
46
70
83
147
25
126
38
135
40
8
116
141
84
61
88
99
47
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.05
11 0.45
12 -0.04
13 0.41
14 0.41
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
28 -0.15
29 0.1
3 -0.57
30 0.1
31 0.1
32 0.1
33 0.1
34 0.37
4 -0.58
41 0.15
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 -0.81
50 0.15
51 0.15
6 0.05
7 -0.2
8 -0.2
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
5 2 10 12 15 16 rings
6 17 19 20 23 24 27 rings
6 18 21 22 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0036A01B00000001

> <PUBCHEM_MMFF94_ENERGY>
62.4109

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17123635018401158066
11070050 100 17337628585981258281
11582403 64 16769265745189963740
12160290 23 18269855167599546389
12539773 59 18042120964368145105
12549972 3 17559684940830473366
12788726 201 18266764504642892685
13911987 19 11927235331226756827
14468879 13 16700304483375491368
17974551 9 17628627558360926342
20681651 13 18114729478704789204
21049683 118 17412452546916425289
24941158 1 16181343039496994418
345986 75 18189062060931936939
35225 105 18126032436304300617
376196 1 16698910190994418296
42626532 9 18131357376246283818
50150288 127 17827962586435341513
59554788 281 18126555722293090237
6677587 24 13301924198922315872
9981440 41 17202194119468210124

> <PUBCHEM_SHAPE_MULTIPOLES>
547.25
7.17
5.96
3.63
8.97
3.15
0.19
0.26
-2.81
-10.65
-4.39
3.56
-0.96
-2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.956

> <PUBCHEM_SHAPE_VOLUME>
303.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$