2776244
  -OEChem-10101916373D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.4572   -0.9510    1.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -2.1874    1.2611 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.7091   -0.0137 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -1.8947   -1.3226 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.2671    2.0475 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    1.2050    0.6222 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.1749   -1.9994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.5222   -1.3702 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -0.9766    0.0198 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.0990   -1.4587 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.5526    0.9479 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4150   -0.5161 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.2744   -1.1857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    1.9463   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    0.7658    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.1311    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -1.5553   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    0.1061    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -0.5803   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.0813   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.1751    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.8059   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.3381   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    1.1550    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.3078    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -1.0703    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    1.7366   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    0.3648   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359    2.1646    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2776244

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.65
15 -0.57
16 0.68
17 0.68
18 0.68
19 0.68
2 -0.34
20 0.68
22 0.06
23 1.02
24 0.66
29 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 acceptor
1 15 acceptor
3 14 15 24 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002A5CB400000001

> <PUBCHEM_MMFF94_ENERGY>
19.1326

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18130780145263008273
10863032 1 18272651281023487414
10948715 1 18337676420154258518
11132069 177 16877943875555745051
12173636 292 18196649824623286535
12363563 72 8862940606653000261
12491281 212 18189048875323861078
12633257 1 15791735221789917673
12788726 201 17904468950717827203
12808571 1 18335134319158687471
13544653 18 11386367058540380045
14251764 38 17621586637899955072
14341114 328 16950569882788043501
14787075 74 11603120386856534038
14863182 85 12540983936809990113
14955137 171 18046335345567680442
15295992 7 18114747156689978632
15534591 1 18341891948041178399
15775835 57 18335134314842497821
15848700 24 11815900041616486256
16945 1 17970039228604005718
17834072 14 9871752369065262227
1813 80 17767123099135936046
18186145 218 18333724728404182686
18785283 64 17458062638852521762
200 152 10447934957548152533
20626108 58 11026092304176217105
21041028 32 17755002113078589442
21069387 34 10879993588143450869
21250096 35 9079118834848826805
21503847 285 18334859359858458901
21756936 100 18041563675572068036
231179 274 18334857178220820293
23419403 2 17690333361544041795
23558518 356 17904758135228964045
25 1 18202286896221642055
251288 83 14346084122148908417
2637199 183 18059582364695674345
276578 36 18334573525331557315
298252 57 17917712409333627703
3009799 131 15626227901387752492
347723 3 16558478495403418239
427121 178 17240493476644122449
4340502 62 17749115465853215681
439807 62 8717386081312892553
474 4 18334015016522292549
49207404 50 17240484680630312049
4990 188 14548725189285500997
5161694 15 14476953498219579949
5281201 14 12967116208627062009
633830 44 18334290976586746583
6442390 28 17822585991755899131
76465 3 10087651381147077612
7832392 63 18339359785505114764
81228 2 16663745949200700578
9999458 23 17968380048272301574

> <PUBCHEM_SHAPE_MULTIPOLES>
387.61
7.99
2.17
1.55
7.9
0.43
0.17
-6.62
0.36
-0.36
-0.1
-0.07
0.29
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.696

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$