142266
  -OEChem-10261500183D

 26 26  0     0  0  0  0  0  0999 V2000
    0.3600    0.0299   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.6327    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.6793    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.4197    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.0552    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.7338   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.1987   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.0571    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.4657    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -0.3922   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.5338    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.4552   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.7586   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.6647   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.7404   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.6361    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -1.2691   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -1.3742    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.4780   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.2255    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -0.5678   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -0.8197    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.2191   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -1.3490    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -2.2140   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -2.3057    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142266

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 0.45
13 -0.15
14 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.14
5 0.42
6 0.12
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 anion
6 4 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00022BBA00000001

> <PUBCHEM_MMFF94_ENERGY>
23.742

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10015576190770276859
10912923 1 17418093243340175402
114248 4 17167863079760347468
11543360 7 15791744009260895638
12032990 46 18334016073263315912
12236239 1 17847062194753548195
12251169 10 16056881342652307953
13675066 3 13110962033059182396
13690532 89 18411698772994261934
14123238 8 17989207062060530454
14123260 362 12179848273214375991
14252887 29 18060141999266711134
14455015 7 18334301954533756490
15242439 84 17748820813463062573
15375462 189 17846495907325889842
17870717 6 17167868530279990235
18186145 218 17312818295052575245
19050596 39 16988844994598783059
1986462 14 16805322188923526095
200 152 18342735226283451465
20279233 1 17748827427327628499
20300324 65 14779268618175298839
20325693 3 15864073157122691459
20432913 95 18272090482964732306
20645477 56 16008742473378697013
20645477 70 18334293141862323066
20671657 53 18333455334986261972
20871999 31 16008749113134405047
21119208 17 14923944556922837891
21650355 55 15841546414643362443
22485316 2 18410854356332129227
22646028 1 18060135440218471894
231179 274 10664102238077621672
23402539 116 18343300340489056809
23403322 49 18113617867790032763
23557571 272 17241045401184451599
23559900 14 17313100886525493828
23590187 198 17561083579439348814
3268164 11 15574703725442452087
42 15 16988846068393399990
53428517 29 14908180832845363434
57265010 4 15482670182670887343
573450 72 16988562394483143539

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
10.98
1.22
1.04
6.96
0.02
-0.01
-4.24
-0.21
1.13
0.02
-1.42
-0.09
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.669

> <PUBCHEM_SHAPE_VOLUME>
156.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$