5312860
  -OEChem-09032120243D

 27 26  0     1  0  0  0  0  0999 V2000
   -2.0407   -1.7186   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.5862   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.2768    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -0.3079   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.3650    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.1838   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2678    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    0.4864    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -0.3543   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -0.1535   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.2894    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.2003   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.3827   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.4389    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2749    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.1289    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    1.3508   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -0.0624   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.2621   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    1.5539    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.4070    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.3230   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -1.2144    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -0.0689   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    0.3421    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.7467    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    1.9965   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312860

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.66
2 -0.65
26 0.4
27 0.5
3 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051115C00000008

> <PUBCHEM_MMFF94_ENERGY>
1.4141

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410575101858798338
11062470 55 17561365084517396172
11401426 45 13542464254614465264
124424 183 17846213371386593040
12932764 1 17386268982996449948
14123238 8 12973605538980724986
15242439 84 18059856164850494740
15501527 16 18340771455461582409
17834076 25 16558752312558831258
190213 19 17603303747655603772
20279233 1 17632584863664439022
20645464 45 18202289108578160039
20645477 56 18411136918173163597
20645477 70 16988289677324701326
20671657 1 16227195762482619956
20719005 15 18409448094230156016
20828058 44 18411698811870565570
22485316 2 18413103966382607886
23402539 116 18342731923564494477
42788 4 18408604764917676108
449060 50 18343586243824852644

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
10.68
1.06
0.7
9.41
0.07
-0.01
-0.88
-0.82
-0.96
0.06
-0.09
-0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.888

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$