551206
  -OEChem-05221323073D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.9134    1.2088    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.5543    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -0.8848   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0946    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.1494   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.0725    1.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3256    0.2516   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    1.1961   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.3682    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.2110    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.7374    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.2044   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.8076    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -2.0907    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -1.7918   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.5949   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.0379    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.2260   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.6206   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.9242   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.2167   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.3244    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.5437    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.1782    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.4341   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.9150    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.7018   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    0.8750   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551206

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.06
12 0.45
2 -0.56
28 0.06
3 -0.57
6 0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 1 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008692600000001

> <PUBCHEM_MMFF94_ENERGY>
12.6252

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.333

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 9655571937292879955
12932764 1 18333729126324067456
13024252 1 16081087087238292923
14123260 362 16298389032795851972
14445660 50 11602823497321137176
15239191 94 16057162817665896614
15775835 57 16298657313743857333
18186145 218 18260270754773169504
1986462 14 18260553320465779738
200 152 17418088827971370157
20112054 13 11242239732654915023
20300324 65 17967247628541416943
20645464 45 8502379957453006817
20645477 56 17530680983582984941
20645477 70 18343028762024669422
20828058 44 12895077306028219622
20871999 31 18115571760683604223
22485316 2 16200153188198271378
22959321 60 8214136340196715838
23557571 272 18041288728808347655
27216 239 11241971473329348247
528716 315 18186236242796263715

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
8.4
1.2
1.12
9.79
0.13
-0.1
0.2
-2.96
-1.1
-0.03
-0.22
-0.03
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.942

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$