75704
  -OEChem-11122215123D

 28 27  0     0  0  0  0  0  0999 V2000
    5.6820    0.5067    0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.4657   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -1.2620    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.1197   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.7156   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.7179   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.1799   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.0709   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.6228    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.8151    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.2444    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.0354    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.6995   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -0.8445    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    1.4019   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.3286    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.3408    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.4100   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.7884   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.8824    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.7228   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -0.7340    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    1.3040   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    1.2137    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    1.4488   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.4563    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391    0.5166    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903   -0.0490    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75704

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
173
34
171
104
51
189
7
47
143
23
145
50
159
185
62
99
82
158
121
93
4
15
16
180
45
174
101
6
19
69
87
169
161
128
42
63
160
75
18
20
97
57
184
5
102
182
77
120
79
8
125
186
176
98
150
67
178
116
187
95
179
22
135
134
2
181
17
96
13
30
94
126
172
76
33
127
24
65
112
151
25
59
89
136
61
119
37
157
164
31
105
88
43
10
113
66
177
78
183
35
140
27
12
71
100
3
29
83
44
80
46
54
28
149
114
48
115
132
26
166
162
170
122
92
131
167
106
142
123
74
148
11
90
52
154
68
49
165
86
72
133
21
91
70
14
153
39
147
138
168
117
55
56
81
36
175
124
111
141
40
146
155
107
73
41
144
130
53
152
60
84
118
188
103
110
137
64
58
32
163
108
156
139
109
85
9
38
129

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.06
11 0.66
12 0.45
2 -0.57
27 0.06
28 0.5
3 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000127B800000001

> <PUBCHEM_MMFF94_ENERGY>
3.4037

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18411138056107297472
12091667 2 17385443211473417765
13533116 47 13470418729835696428
13690532 89 18409449180651270525
14123238 8 18131070428531457469
1420 363 18113624490898446707
14251718 22 18260266360546800273
14251732 16 18341893055810398800
15048467 5 9583522014509881595
15242439 84 12973606646707987973
15501527 16 9439413432584363407
17834072 33 18410012169085376285
17834076 25 9583519815396818845
187816 3 15502375625837558133
20621476 66 11819537201187449111
20645477 70 18338517431245208382
20719005 15 18410293605460083189
20767249 13 17312821580338267521
220451 1 14477243764488060636
22896161 15 18338517550860188175
23402539 116 18261107466058140837
42788 4 18411136930931406340
49783359 22 18272368689935528431
57483677 66 18409727357151327995
8209 1 18408322190049594589

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
14.9
1.04
0.6
1.79
0.21
0
2.68
0.6
0.01
0
0.04
-0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.003

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$